Equilibrium langbeinite-related phosphates Cs_1 + xLn_xZr_2 - x(PO₄)₃ (Ln = Sm-Lu) in the melted systems Cs₂O-P₂O₅-LnF₃-ZrF₄

Nine novel phosphates, based upon a combination of caesium, zirconium and lanthanide ions, were obtained from fluoride-containing fluxes using high-temperature crystallization. The structures of Cs_1.80Eu_0.80Zr_1.20(PO₄)₃ (CsEuZrP), Cs_1.79Gd_0.79Zr_1.21(PO₄)₃ (CsGdZrP), Cs_1.87Tb_0.87Zr_1.13(PO₄)₃ (CsTbZrP), Cs_1.67Dy_0.67Zr_1.33(PO₄)₃ (CsDyZrP), Cs_1.75Ho_0.75Zr_1.25(PO₄)₃ (CsHoZrP), Cs_1.78Er_0.78Zr_1.22(PO₄)₃ (CsErZrP), Cs_1.70Tm_0.70Zr_1.30(PO₄)₃ (CsTmZrP), Cs_1.52Yb_0.52Zr_1.48(PO₄)₃ (CsYbZrP) and Cs_1.63Lu_0.63Zr_1.37(PO₄)₃ (CsLuZrP) were solved using single-crystal X-ray diffraction. All compounds are isostructural to the mineral langbeinite (cubic system, space group P2₁3). Their framework structures originate from the cross-linking of metal octahedra [MO₆] (M = Zr, Ln) by phosphate tetrahedra. Cs⁺ cations are located in the closed cavities of the framework and preferentially occupy one of the two available sites. The principles of crystallization of the equilibrium langbeinite-related phosphates in the fluxes of the system Cs₂O-P₂O₅-LnF₃-ZrF₄ (Ln = La-Nd, Sm-Lu) are discussed based on their crystal structures.

S1. Comment

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Computing details

For all compounds, data collection: CrysAlis CCD (Oxford Diffraction Ltd., 2005); cell refinement: CrysAlis CCD (Oxford Diffraction Ltd., 2005); data reduction: CrysAlis RED (Oxford Diffraction Ltd., 2005); program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: DIAMOND (Brandenburg, 2006); software used to prepare material for publication: WinGX publication routines (Farrugia, 1999).

Figures

Figure 1. View of (I) (50% probability displacement ellipsoids)

(CsEuZrP)

Crystal data

Eu0.805O12P3Zr1.195·0.994(Cs)·0.812(Cs)	Dx = 4.344 Mg m^−3
Mr = 756.34	Mo Kα radiation, λ = 0.71073 Å
Cubic, P213	Cell parameters from 7245 reflections
Hall symbol: P 2ac 2ab 3	θ = 2.7–30.0°
a = 10.4969 (1) Å	µ = 11.48 mm^−1
V = 1156.60 (2) Å^3	T = 293 K
Z = 4	Tetrahedron, colourless
F(000) = 1355.5	0.07 × 0.06 × 0.04 mm

Data collection

XCalibur-3 diffractometer	1137 independent reflections
Radiation source: fine focus sealed tube	1094 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.031
ϕ and ω scans	θmax = 30.0°, θmin = 2.7°
Absorption correction: multi-scan [c.f. r.h. blessing, acta cryst. (1995), a51, 33-38]	h = −14→14
Tmin = 0.415, Tmax = 0.542	k = −14→14
7245 measured reflections	l = −14→14

Refinement

Refinement on F^2	Secondary atom site location: difference Fourier map
Least-squares matrix: full	w = 1/[σ^2(Fo^2) + (0.0095P)^2 + 1.2265P] where P = (Fo^2 + 2Fc^2)/3
R[F^2 > 2σ(F^2)] = 0.017	(Δ/σ)max = 0.001
wR(F^2) = 0.029	Δρmax = 0.47 e Å^−3
S = 1.17	Δρmin = −0.62 e Å^−3
1137 reflections	Extinction correction: SHELXL, Fc^*=kFc[1+0.001xFc^2λ^3/sin(2θ)]^-1/4
65 parameters	Extinction coefficient: 0.00046 (9)
3 restraints	Absolute structure: Flack H D (1983), Acta Cryst. A39, 876-881
Primary atom site location: structure-invariant direct methods	Absolute structure parameter: 0.01 (2)

Special details

Geometry. All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell e.s.d.'s are taken into account individually in the estimation of e.s.d.'s in distances, angles and torsion angles; correlations between e.s.d.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s. planes.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq	Occ. (<1)
Cs1	0.71056 (2)	0.71056 (2)	0.71056 (2)	0.02015 (12)	0.994 (2)
Cs2	0.92912 (2)	0.92912 (2)	0.92912 (2)	0.01497 (14)	0.8121 (19)
Zr1	0.14570 (2)	0.14570 (2)	0.14570 (2)	0.00911 (10)	0.703 (3)
Zr2	0.414970 (19)	0.414970 (19)	0.414970 (19)	0.00858 (9)	0.4909 (9)
Eu1	0.14570 (2)	0.14570 (2)	0.14570 (2)	0.00911 (10)	0.297 (3)
Eu2	0.414970 (19)	0.414970 (19)	0.414970 (19)	0.00858 (9)	0.5090 (9)
P1	0.45975 (8)	0.23262 (9)	0.12317 (8)	0.01207 (18)
O1	0.3180 (2)	0.2320 (3)	0.0851 (3)	0.0221 (6)
O2	0.5376 (3)	0.2949 (3)	0.0165 (3)	0.0255 (6)
O3	0.5074 (3)	0.0970 (3)	0.1447 (3)	0.0238 (6)
O4	0.4781 (3)	0.3111 (3)	0.2448 (3)	0.0237 (6)

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Cs1	0.02015 (12)	0.02015 (12)	0.02015 (12)	0.00139 (9)	0.00139 (9)	0.00139 (9)
Cs2	0.01497 (14)	0.01497 (14)	0.01497 (14)	−0.00112 (9)	−0.00112 (9)	−0.00112 (9)
Zr1	0.00911 (10)	0.00911 (10)	0.00911 (10)	0.00114 (9)	0.00114 (9)	0.00114 (9)
Zr2	0.00858 (9)	0.00858 (9)	0.00858 (9)	−0.00052 (8)	−0.00052 (8)	−0.00052 (8)
Eu1	0.00911 (10)	0.00911 (10)	0.00911 (10)	0.00114 (9)	0.00114 (9)	0.00114 (9)
Eu2	0.00858 (9)	0.00858 (9)	0.00858 (9)	−0.00052 (8)	−0.00052 (8)	−0.00052 (8)
P1	0.0121 (4)	0.0147 (4)	0.0095 (4)	−0.0004 (3)	0.0005 (3)	0.0001 (3)
O1	0.0179 (13)	0.0299 (14)	0.0184 (13)	0.0029 (10)	−0.0074 (10)	−0.0029 (12)
O2	0.0343 (17)	0.0215 (14)	0.0207 (14)	−0.0019 (12)	0.0141 (12)	0.0019 (12)
O3	0.0242 (14)	0.0214 (14)	0.0257 (14)	0.0048 (11)	0.0003 (12)	0.0050 (11)
O4	0.0225 (14)	0.0305 (16)	0.0183 (13)	−0.0048 (11)	0.0002 (11)	−0.0064 (11)

Geometric parameters (Å, º)

Cs1—O1^i	3.127 (3)	Zr2—O3^i	2.169 (3)
Cs1—O1^ii	3.127 (3)	Zr2—O3^ii	2.169 (3)
Cs1—O1^iii	3.127 (3)	Zr2—O3^iii	2.169 (3)
Cs1—O4^iv	3.295 (3)	Zr2—O4^xi	2.196 (3)
Cs1—O4^v	3.295 (3)	Zr2—O4	2.196 (3)
Cs1—O4^vi	3.295 (3)	Zr2—O4^x	2.196 (3)
Cs1—O2^iv	3.338 (3)	Zr2—Cs2^xix	3.9682 (2)
Cs1—O2^v	3.338 (3)	Zr2—Cs2^xx	3.9682 (2)
Cs1—O2^vi	3.338 (3)	Zr2—Cs2^xxi	3.9682 (2)
Cs1—P1^iv	3.6295 (9)	Zr2—Cs1^xix	4.6681 (3)
Cs1—P1^v	3.6295 (9)	Zr2—Cs1^xxi	4.6681 (3)
Cs1—P1^vi	3.6295 (9)	Zr2—Cs1^xx	4.6681 (3)
Cs2—O3^iv	3.071 (3)	P1—O3	1.526 (3)
Cs2—O3^v	3.071 (3)	P1—O4	1.531 (3)
Cs2—O3^vi	3.071 (3)	P1—O2	1.533 (3)
Cs2—O2^vii	3.165 (3)	P1—O1	1.540 (3)
Cs2—O2^viii	3.165 (3)	P1—Cs2^xxi	3.6072 (10)
Cs2—O2^ix	3.165 (3)	P1—Cs1^xx	3.6295 (9)
Cs2—O4^ix	3.322 (3)	P1—Cs2^xx	3.8154 (9)
Cs2—O4^vii	3.322 (3)	P1—Cs1^xviii	3.9398 (9)
Cs2—O4^viii	3.322 (3)	O1—Cs1^xviii	3.127 (3)
Cs2—O4^iv	3.324 (3)	O1—Cs2^xxi	3.747 (3)
Cs2—O4^v	3.324 (3)	O2—Eu1^xxii	2.139 (3)
Cs2—O4^vi	3.324 (3)	O2—Zr1^xxii	2.139 (3)
Zr1—O1^x	2.120 (3)	O2—Cs2^xxi	3.165 (3)
Zr1—O1^xi	2.120 (3)	O2—Cs1^xx	3.338 (3)
Zr1—O1	2.120 (3)	O2—Cs1^xviii	3.640 (3)
Zr1—O2^xii	2.139 (3)	O3—Eu2^xviii	2.169 (3)
Zr1—O2^xiii	2.139 (3)	O3—Zr2^xviii	2.169 (3)
Zr1—O2^xiv	2.139 (3)	O3—Cs2^xx	3.071 (3)
Zr1—Cs2^xv	3.9376 (6)	O3—Cs1^xx	3.650 (3)
Zr1—Cs1^xvi	4.0896 (2)	O4—Cs1^xx	3.295 (3)
Zr1—Cs1^xvii	4.0896 (2)	O4—Cs2^xxi	3.322 (3)
Zr1—Cs1^xviii	4.0896 (2)	O4—Cs2^xx	3.324 (3)
O1^i—Cs1—O1^ii	89.02 (7)	O1—Zr1—Cs1^xvi	132.26 (7)
O1^i—Cs1—O1^iii	89.02 (7)	O2^xii—Zr1—Cs1^xvi	54.51 (8)
O1^ii—Cs1—O1^iii	89.02 (7)	O2^xiii—Zr1—Cs1^xvi	130.43 (8)
O1^i—Cs1—O4^iv	102.02 (7)	O2^xiv—Zr1—Cs1^xvi	62.60 (8)
O1^ii—Cs1—O4^iv	82.58 (7)	Cs2^xv—Zr1—Cs1^xvi	77.360 (6)
O1^iii—Cs1—O4^iv	165.94 (7)	O1^x—Zr1—Cs1^xvii	48.71 (7)
O1^i—Cs1—O4^v	82.58 (7)	O1^xi—Zr1—Cs1^xvii	132.26 (7)
O1^ii—Cs1—O4^v	165.94 (7)	O1—Zr1—Cs1^xvii	111.04 (7)
O1^iii—Cs1—O4^v	102.02 (7)	O2^xii—Zr1—Cs1^xvii	62.60 (8)
O4^iv—Cs1—O4^v	88.15 (7)	O2^xiii—Zr1—Cs1^xvii	54.51 (8)
O1^i—Cs1—O4^vi	165.94 (7)	O2^xiv—Zr1—Cs1^xvii	130.43 (8)
O1^ii—Cs1—O4^vi	102.02 (7)	Cs2^xv—Zr1—Cs1^xvii	77.360 (6)
O1^iii—Cs1—O4^vi	82.58 (7)	Cs1^xvi—Zr1—Cs1^xvii	115.352 (4)
O4^iv—Cs1—O4^vi	88.15 (7)	O1^x—Zr1—Cs1^xviii	132.26 (7)
O4^v—Cs1—O4^vi	88.15 (7)	O1^xi—Zr1—Cs1^xviii	111.04 (7)
O1^i—Cs1—O2^iv	58.08 (6)	O1—Zr1—Cs1^xviii	48.71 (7)
O1^ii—Cs1—O2^iv	82.38 (7)	O2^xii—Zr1—Cs1^xviii	130.43 (8)
O1^iii—Cs1—O2^iv	145.94 (7)	O2^xiii—Zr1—Cs1^xviii	62.60 (8)
O4^iv—Cs1—O2^iv	43.94 (7)	O2^xiv—Zr1—Cs1^xviii	54.51 (8)
O4^v—Cs1—O2^iv	83.61 (7)	Cs2^xv—Zr1—Cs1^xviii	77.360 (6)
O4^vi—Cs1—O2^iv	131.43 (7)	Cs1^xvi—Zr1—Cs1^xviii	115.352 (4)
O1^i—Cs1—O2^v	82.38 (7)	Cs1^xvii—Zr1—Cs1^xviii	115.352 (4)
O1^ii—Cs1—O2^v	145.94 (7)	O3^i—Zr2—O3^ii	91.83 (11)
O1^iii—Cs1—O2^v	58.08 (6)	O3^i—Zr2—O3^iii	91.83 (11)
O4^iv—Cs1—O2^v	131.43 (7)	O3^ii—Zr2—O3^iii	91.83 (11)
O4^v—Cs1—O2^v	43.94 (7)	O3^i—Zr2—O4^xi	95.11 (10)
O4^vi—Cs1—O2^v	83.61 (7)	O3^ii—Zr2—O4^xi	84.04 (10)
O2^iv—Cs1—O2^v	119.110 (16)	O3^iii—Zr2—O4^xi	172.03 (10)
O1^i—Cs1—O2^vi	145.94 (7)	O3^i—Zr2—O4	172.03 (10)
O1^ii—Cs1—O2^vi	58.08 (6)	O3^ii—Zr2—O4	95.11 (10)
O1^iii—Cs1—O2^vi	82.38 (7)	O3^iii—Zr2—O4	84.04 (10)
O4^iv—Cs1—O2^vi	83.61 (7)	O4^xi—Zr2—O4	89.52 (10)
O4^v—Cs1—O2^vi	131.43 (7)	O3^i—Zr2—O4^x	84.04 (10)
O4^vi—Cs1—O2^vi	43.94 (7)	O3^ii—Zr2—O4^x	172.03 (10)
O2^iv—Cs1—O2^vi	119.110 (16)	O3^iii—Zr2—O4^x	95.11 (10)
O2^v—Cs1—O2^vi	119.110 (16)	O4^xi—Zr2—O4^x	89.52 (10)
O1^i—Cs1—P1^iv	80.14 (5)	O4—Zr2—O4^x	89.52 (10)
O1^ii—Cs1—P1^iv	94.04 (5)	O3^i—Zr2—Cs2^xix	50.21 (8)
O1^iii—Cs1—P1^iv	168.68 (5)	O3^ii—Zr2—Cs2^xix	115.34 (7)
O4^iv—Cs1—P1^iv	24.95 (5)	O3^iii—Zr2—Cs2^xix	131.11 (7)
O4^v—Cs1—P1^iv	73.49 (5)	O4^xi—Zr2—Cs2^xix	56.83 (8)
O4^vi—Cs1—P1^iv	107.36 (5)	O4—Zr2—Cs2^xix	128.98 (7)
O2^iv—Cs1—P1^iv	24.97 (5)	O4^x—Zr2—Cs2^xix	56.89 (8)
O2^v—Cs1—P1^iv	116.58 (5)	O3^i—Zr2—Cs2^xx	115.34 (7)
O2^vi—Cs1—P1^iv	108.47 (5)	O3^ii—Zr2—Cs2^xx	131.11 (7)
O1^i—Cs1—P1^v	94.04 (5)	O3^iii—Zr2—Cs2^xx	50.20 (8)
O1^ii—Cs1—P1^v	168.68 (5)	O4^xi—Zr2—Cs2^xx	128.98 (7)
O1^iii—Cs1—P1^v	80.14 (5)	O4—Zr2—Cs2^xx	56.89 (8)
O4^iv—Cs1—P1^v	107.36 (5)	O4^x—Zr2—Cs2^xx	56.83 (8)
O4^v—Cs1—P1^v	24.95 (5)	Cs2^xix—Zr2—Cs2^xx	113.206 (4)
O4^vi—Cs1—P1^v	73.49 (5)	O3^i—Zr2—Cs2^xxi	131.11 (7)
O2^iv—Cs1—P1^v	108.47 (5)	O3^ii—Zr2—Cs2^xxi	50.20 (8)
O2^v—Cs1—P1^v	24.97 (5)	O3^iii—Zr2—Cs2^xxi	115.34 (7)
O2^vi—Cs1—P1^v	116.58 (5)	O4^xi—Zr2—Cs2^xxi	56.89 (8)
P1^iv—Cs1—P1^v	97.23 (2)	O4—Zr2—Cs2^xxi	56.83 (8)
O1^i—Cs1—P1^vi	168.68 (5)	O4^x—Zr2—Cs2^xxi	128.98 (7)
O1^ii—Cs1—P1^vi	80.14 (5)	Cs2^xix—Zr2—Cs2^xxi	113.206 (4)
O1^iii—Cs1—P1^vi	94.04 (5)	Cs2^xx—Zr2—Cs2^xxi	113.206 (4)
O4^iv—Cs1—P1^vi	73.49 (5)	O3^i—Zr2—Cs1^xix	49.43 (7)
O4^v—Cs1—P1^vi	107.36 (5)	O3^ii—Zr2—Cs1^xix	138.93 (8)
O4^vi—Cs1—P1^vi	24.95 (5)	O3^iii—Zr2—Cs1^xix	78.44 (8)
O2^iv—Cs1—P1^vi	116.58 (5)	O4^xi—Zr2—Cs1^xix	109.11 (8)
O2^v—Cs1—P1^vi	108.47 (5)	O4—Zr2—Cs1^xix	122.83 (8)
O2^vi—Cs1—P1^vi	24.97 (5)	O4^x—Zr2—Cs1^xix	39.78 (7)
P1^iv—Cs1—P1^vi	97.23 (2)	Cs2^xix—Zr2—Cs1^xix	54.055 (8)
P1^v—Cs1—P1^vi	97.23 (2)	Cs2^xx—Zr2—Cs1^xix	70.520 (7)
O3^iv—Cs2—O3^v	98.25 (7)	Cs2^xxi—Zr2—Cs1^xix	165.147 (8)
O3^iv—Cs2—O3^vi	98.25 (7)	O3^i—Zr2—Cs1^xxi	78.44 (8)
O3^v—Cs2—O3^vi	98.25 (7)	O3^ii—Zr2—Cs1^xxi	49.43 (7)
O3^iv—Cs2—O2^vii	151.98 (7)	O3^iii—Zr2—Cs1^xxi	138.93 (8)
O3^v—Cs2—O2^vii	100.32 (7)	O4^xi—Zr2—Cs1^xxi	39.78 (7)
O3^vi—Cs2—O2^vii	99.63 (7)	O4—Zr2—Cs1^xxi	109.11 (8)
O3^iv—Cs2—O2^viii	99.63 (7)	O4^x—Zr2—Cs1^xxi	122.83 (8)
O3^v—Cs2—O2^viii	151.98 (7)	Cs2^xix—Zr2—Cs1^xxi	70.520 (7)
O3^vi—Cs2—O2^viii	100.32 (7)	Cs2^xx—Zr2—Cs1^xxi	165.147 (8)
O2^vii—Cs2—O2^viii	55.98 (8)	Cs2^xxi—Zr2—Cs1^xxi	54.055 (8)
O3^iv—Cs2—O2^ix	100.32 (7)	Cs1^xix—Zr2—Cs1^xxi	119.6690 (10)
O3^v—Cs2—O2^ix	99.63 (7)	O3^i—Zr2—Cs1^xx	138.93 (8)
O3^vi—Cs2—O2^ix	151.98 (7)	O3^ii—Zr2—Cs1^xx	78.44 (8)
O2^vii—Cs2—O2^ix	55.98 (8)	O3^iii—Zr2—Cs1^xx	49.43 (7)
O2^viii—Cs2—O2^ix	55.98 (8)	O4^xi—Zr2—Cs1^xx	122.83 (8)
O3^iv—Cs2—O4^ix	60.36 (7)	O4—Zr2—Cs1^xx	39.78 (7)
O3^v—Cs2—O4^ix	85.61 (7)	O4^x—Zr2—Cs1^xx	109.11 (8)
O3^vi—Cs2—O4^ix	158.61 (7)	Cs2^xix—Zr2—Cs1^xx	165.147 (8)
O2^vii—Cs2—O4^ix	100.35 (7)	Cs2^xx—Zr2—Cs1^xx	54.055 (8)
O2^viii—Cs2—O4^ix	84.70 (7)	Cs2^xxi—Zr2—Cs1^xx	70.520 (7)
O2^ix—Cs2—O4^ix	44.92 (7)	Cs1^xix—Zr2—Cs1^xx	119.6690 (10)
O3^iv—Cs2—O4^vii	158.61 (7)	Cs1^xxi—Zr2—Cs1^xx	119.6690 (10)
O3^v—Cs2—O4^vii	60.36 (7)	O3—P1—O4	109.70 (17)
O3^vi—Cs2—O4^vii	85.61 (7)	O3—P1—O2	109.36 (16)
O2^vii—Cs2—O4^vii	44.92 (7)	O4—P1—O2	108.21 (16)
O2^viii—Cs2—O4^vii	100.35 (7)	O3—P1—O1	110.54 (15)
O2^ix—Cs2—O4^vii	84.70 (7)	O4—P1—O1	109.89 (15)
O4^ix—Cs2—O4^vii	114.15 (4)	O2—P1—O1	109.10 (17)
O3^iv—Cs2—O4^viii	85.61 (7)	O3—P1—Cs2^xxi	165.98 (11)
O3^v—Cs2—O4^viii	158.61 (7)	O4—P1—Cs2^xxi	66.97 (11)
O3^vi—Cs2—O4^viii	60.36 (7)	O2—P1—Cs2^xxi	61.08 (11)
O2^vii—Cs2—O4^viii	84.70 (7)	O1—P1—Cs2^xxi	83.04 (11)
O2^viii—Cs2—O4^viii	44.92 (7)	O3—P1—Cs1^xx	78.66 (11)
O2^ix—Cs2—O4^viii	100.35 (7)	O4—P1—Cs1^xx	65.21 (11)
O4^ix—Cs2—O4^viii	114.15 (4)	O2—P1—Cs1^xx	66.82 (12)
O4^vii—Cs2—O4^viii	114.15 (4)	O1—P1—Cs1^xx	170.80 (11)
O3^iv—Cs2—O4^iv	45.80 (7)	Cs2^xxi—P1—Cs1^xx	87.80 (2)
O3^v—Cs2—O4^iv	113.41 (7)	O3—P1—Cs2^xx	50.20 (12)
O3^vi—Cs2—O4^iv	54.21 (7)	O4—P1—Cs2^xx	59.94 (12)
O2^vii—Cs2—O4^iv	138.85 (8)	O2—P1—Cs2^xx	129.94 (12)
O2^viii—Cs2—O4^iv	94.49 (7)	O1—P1—Cs2^xx	120.76 (11)
O2^ix—Cs2—O4^iv	133.95 (7)	Cs2^xxi—P1—Cs2^xx	126.40 (2)
O4^ix—Cs2—O4^iv	104.919 (8)	Cs1^xx—P1—Cs2^xx	64.461 (17)
O4^vii—Cs2—O4^iv	139.15 (5)	O3—P1—Cs1^xviii	103.04 (12)
O4^viii—Cs2—O4^iv	55.46 (9)	O4—P1—Cs1^xviii	146.10 (12)
O3^iv—Cs2—O4^v	54.21 (7)	O2—P1—Cs1^xviii	67.49 (12)
O3^v—Cs2—O4^v	45.80 (7)	O1—P1—Cs1^xviii	48.01 (11)
O3^vi—Cs2—O4^v	113.41 (7)	Cs2^xxi—P1—Cs1^xviii	83.228 (18)
O2^vii—Cs2—O4^v	133.95 (7)	Cs1^xx—P1—Cs1^xviii	131.84 (2)
O2^viii—Cs2—O4^v	138.85 (8)	Cs2^xx—P1—Cs1^xviii	149.43 (3)
O2^ix—Cs2—O4^v	94.49 (7)	P1—O1—Zr1	138.43 (17)
O4^ix—Cs2—O4^v	55.46 (9)	P1—O1—Cs1^xviii	110.51 (14)
O4^vii—Cs2—O4^v	104.919 (8)	Zr1—O1—Cs1^xviii	100.66 (9)
O4^viii—Cs2—O4^v	139.15 (5)	P1—O1—Cs2^xxi	72.88 (11)
O4^iv—Cs2—O4^v	87.19 (7)	Zr1—O1—Cs2^xxi	133.07 (10)
O3^iv—Cs2—O4^vi	113.41 (7)	Cs1^xviii—O1—Cs2^xxi	93.35 (7)
O3^v—Cs2—O4^vi	54.21 (7)	P1—O2—Eu1^xxii	171.40 (18)
O3^vi—Cs2—O4^vi	45.80 (7)	P1—O2—Zr1^xxii	171.40 (18)
O2^vii—Cs2—O4^vi	94.49 (7)	P1—O2—Cs2^xxi	93.83 (12)
O2^viii—Cs2—O4^vi	133.95 (7)	Eu1^xxii—O2—Cs2^xxi	93.88 (10)
O2^ix—Cs2—O4^vi	138.85 (8)	Zr1^xxii—O2—Cs2^xxi	93.88 (10)
O4^ix—Cs2—O4^vi	139.15 (5)	P1—O2—Cs1^xx	88.21 (13)
O4^vii—Cs2—O4^vi	55.46 (9)	Eu1^xxii—O2—Cs1^xx	94.05 (10)
O4^viii—Cs2—O4^vi	104.919 (8)	Zr1^xxii—O2—Cs1^xx	94.05 (10)
O4^iv—Cs2—O4^vi	87.19 (7)	Cs2^xxi—O2—Cs1^xx	100.98 (8)
O4^v—Cs2—O4^vi	87.19 (7)	P1—O2—Cs1^xviii	89.61 (12)
O1^x—Zr1—O1^xi	91.11 (10)	Eu1^xxii—O2—Cs1^xviii	85.96 (9)
O1^x—Zr1—O1	91.11 (10)	Zr1^xxii—O2—Cs1^xviii	85.96 (9)
O1^xi—Zr1—O1	91.11 (10)	Cs2^xxi—O2—Cs1^xviii	94.78 (8)
O1^x—Zr1—O2^xii	86.11 (10)	Cs1^xx—O2—Cs1^xviii	164.19 (9)
O1^xi—Zr1—O2^xii	95.14 (10)	P1—O3—Eu2^xviii	154.44 (19)
O1—Zr1—O2^xii	173.20 (11)	P1—O3—Zr2^xviii	154.44 (19)
O1^x—Zr1—O2^xiii	95.14 (10)	P1—O3—Cs2^xx	107.36 (14)
O1^xi—Zr1—O2^xiii	173.20 (11)	Eu2^xviii—O3—Cs2^xx	96.93 (9)
O1—Zr1—O2^xiii	86.11 (10)	Zr2^xviii—O3—Cs2^xx	96.93 (9)
O2^xii—Zr1—O2^xiii	87.96 (11)	P1—O3—Cs1^xx	77.14 (11)
O1^x—Zr1—O2^xiv	173.20 (11)	Eu2^xviii—O3—Cs1^xx	103.74 (9)
O1^xi—Zr1—O2^xiv	86.11 (10)	Zr2^xviii—O3—Cs1^xx	103.74 (9)
O1—Zr1—O2^xiv	95.14 (10)	Cs2^xx—O3—Cs1^xx	71.90 (6)
O2^xii—Zr1—O2^xiv	87.96 (11)	P1—O4—Zr2	155.14 (17)
O2^xiii—Zr1—O2^xiv	87.96 (11)	P1—O4—Cs1^xx	89.84 (12)
O1^x—Zr1—Cs2^xv	124.47 (7)	Zr2—O4—Cs1^xx	114.98 (9)
O1^xi—Zr1—Cs2^xv	124.47 (7)	P1—O4—Cs2^xxi	87.93 (12)
O1—Zr1—Cs2^xv	124.47 (7)	Zr2—O4—Cs2^xxi	89.57 (9)
O2^xii—Zr1—Cs2^xv	53.30 (8)	Cs1^xx—O4—Cs2^xxi	98.65 (7)
O2^xiii—Zr1—Cs2^xv	53.30 (8)	P1—O4—Cs2^xx	96.57 (13)
O2^xiv—Zr1—Cs2^xv	53.30 (8)	Zr2—O4—Cs2^xx	89.51 (9)
O1^x—Zr1—Cs1^xvi	111.04 (7)	Cs1^xx—O4—Cs2^xx	73.79 (6)
O1^xi—Zr1—Cs1^xvi	48.71 (7)	Cs2^xxi—O4—Cs2^xx	171.11 (9)

Symmetry codes: (i) −z+1/2, −x+1, y+1/2; (ii) −x+1, y+1/2, −z+1/2; (iii) y+1/2, −z+1/2, −x+1; (iv) z+1/2, −x+3/2, −y+1; (v) −y+1, z+1/2, −x+3/2; (vi) −x+3/2, −y+1, z+1/2; (vii) −y+3/2, −z+1, x+1/2; (viii) x+1/2, −y+3/2, −z+1; (ix) −z+1, x+1/2, −y+3/2; (x) y, z, x; (xi) z, x, y; (xii) −z, x−1/2, −y+1/2; (xiii) −y+1/2, −z, x−1/2; (xiv) x−1/2, −y+1/2, −z; (xv) x−1, y−1, z−1; (xvi) −x+1/2, −y+1, z−1/2; (xvii) x−1/2, −y+1/2, −z+1; (xviii) −x+1, y−1/2, −z+1/2; (xix) −x+1, y−1/2, −z+3/2; (xx) −x+3/2, −y+1, z−1/2; (xxi) x−1/2, −y+3/2, −z+1; (xxii) x+1/2, −y+1/2, −z.

(CsGdZrP)

Crystal data

Gd0.793O12P3Zr1.207·1.01(Cs)·0.783(Cs)	Dx = 4.379 Mg m^−3
Mr = 757.86	Mo Kα radiation, λ = 0.71073 Å
Cubic, P213	Cell parameters from 13339 reflections
Hall symbol: P 2ac 2ab 3	θ = 2.8–30.0°
a = 10.4752 (5) Å	µ = 11.70 mm^−1
V = 1149.44 (10) Å^3	T = 293 K
Z = 4	Tetrahedron, colourless
F(000) = 1354.3	0.08 × 0.07 × 0.05 mm

Data collection

XCalibur-3 diffractometer	1127 independent reflections
Radiation source: fine focus sealed tube	1125 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.033
ϕ and ω scans	θmax = 30.0°, θmin = 2.8°
Absorption correction: multi-scan [c.f. r.h. blessing, acta cryst. (1995), a51, 33-38]	h = −14→14
Tmin = 0.463, Tmax = 0.600	k = −14→14
13339 measured reflections	l = −14→14

Refinement

Refinement on F^2	Secondary atom site location: difference Fourier map
Least-squares matrix: full	w = 1/[σ^2(Fo^2) + (0.009P)^2 + 1.6865P] where P = (Fo^2 + 2Fc^2)/3
R[F^2 > 2σ(F^2)] = 0.012	(Δ/σ)max = 0.001
wR(F^2) = 0.029	Δρmax = 0.56 e Å^−3
S = 1.37	Δρmin = −0.45 e Å^−3
1127 reflections	Extinction correction: SHELXL, Fc^*=kFc[1+0.001xFc^2λ^3/sin(2θ)]^-1/4
65 parameters	Extinction coefficient: 0.00044 (9)
3 restraints	Absolute structure: Flack H D (1983), Acta Cryst. A39, 876-881
Primary atom site location: structure-invariant direct methods	Absolute structure parameter: 0.012 (19)

Special details

Geometry. All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell e.s.d.'s are taken into account individually in the estimation of e.s.d.'s in distances, angles and torsion angles; correlations between e.s.d.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s. planes.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq	Occ. (<1)
Cs1	0.71132 (2)	0.71132 (2)	0.71132 (2)	0.02028 (10)	1.010 (2)
Cs2	0.92899 (2)	0.92899 (2)	0.92899 (2)	0.01446 (12)	0.7830 (18)
Zr1	0.14508 (2)	0.14508 (2)	0.14508 (2)	0.00934 (9)	0.703 (2)
Zr2	0.414724 (17)	0.414724 (17)	0.414724 (17)	0.00866 (8)	0.5040 (9)
Gd1	0.14508 (2)	0.14508 (2)	0.14508 (2)	0.00934 (9)	0.296 (2)
Gd2	0.414724 (17)	0.414724 (17)	0.414724 (17)	0.00866 (8)	0.4959 (9)
P1	0.45924 (7)	0.23219 (8)	0.12323 (7)	0.01072 (15)
O1	0.3172 (2)	0.2318 (2)	0.0852 (2)	0.0203 (5)
O2	0.5370 (3)	0.2948 (2)	0.0161 (2)	0.0226 (5)
O3	0.5069 (2)	0.0960 (2)	0.1447 (3)	0.0215 (5)
O4	0.4778 (2)	0.3104 (3)	0.2458 (2)	0.0215 (5)

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Cs1	0.02028 (10)	0.02028 (10)	0.02028 (10)	0.00197 (8)	0.00197 (8)	0.00197 (8)
Cs2	0.01446 (12)	0.01446 (12)	0.01446 (12)	−0.00102 (8)	−0.00102 (8)	−0.00102 (8)
Zr1	0.00934 (9)	0.00934 (9)	0.00934 (9)	0.00105 (8)	0.00105 (8)	0.00105 (8)
Zr2	0.00866 (8)	0.00866 (8)	0.00866 (8)	−0.00072 (6)	−0.00072 (6)	−0.00072 (6)
Gd1	0.00934 (9)	0.00934 (9)	0.00934 (9)	0.00105 (8)	0.00105 (8)	0.00105 (8)
Gd2	0.00866 (8)	0.00866 (8)	0.00866 (8)	−0.00072 (6)	−0.00072 (6)	−0.00072 (6)
P1	0.0107 (3)	0.0128 (3)	0.0087 (3)	−0.0004 (3)	0.0007 (3)	0.0001 (3)
O1	0.0170 (11)	0.0265 (12)	0.0175 (11)	0.0024 (9)	−0.0062 (9)	−0.0011 (10)
O2	0.0298 (14)	0.0192 (12)	0.0190 (12)	−0.0005 (10)	0.0129 (10)	0.0022 (10)
O3	0.0213 (11)	0.0185 (12)	0.0246 (12)	0.0054 (10)	0.0007 (10)	0.0057 (10)
O4	0.0196 (12)	0.0297 (14)	0.0153 (11)	−0.0034 (10)	−0.0003 (9)	−0.0060 (10)

Geometric parameters (Å, º)

Cs1—O1^i	3.128 (2)	Zr2—O3^ii	2.160 (2)
Cs1—O1^ii	3.128 (3)	Zr2—O3^i	2.160 (2)
Cs1—O1^iii	3.128 (2)	Zr2—O3^iii	2.160 (2)
Cs1—O4^iv	3.284 (2)	Zr2—O4^x	2.182 (2)
Cs1—O4^v	3.284 (2)	Zr2—O4	2.182 (2)
Cs1—O4^vi	3.284 (2)	Zr2—O4^xi	2.182 (2)
Cs1—O2^v	3.337 (3)	Zr2—Cs2^xix	3.9580 (2)
Cs1—O2^iv	3.337 (3)	Zr2—Cs2^xx	3.9580 (2)
Cs1—O2^vi	3.337 (3)	Zr2—Cs2^xxi	3.9580 (3)
Cs1—P1^v	3.6209 (8)	Zr2—Cs1^xx	4.6506 (3)
Cs1—P1^iv	3.6209 (8)	Zr2—Cs1^xix	4.6506 (3)
Cs1—P1^vi	3.6209 (8)	Zr2—Cs1^xxi	4.6506 (3)
Cs2—O3^iv	3.064 (3)	P1—O3	1.528 (3)
Cs2—O3^v	3.064 (3)	P1—O2	1.534 (3)
Cs2—O3^vi	3.064 (3)	P1—O4	1.536 (2)
Cs2—O2^vii	3.159 (3)	P1—O1	1.541 (2)
Cs2—O2^viii	3.159 (3)	P1—Cs2^xxi	3.6051 (9)
Cs2—O2^ix	3.159 (3)	P1—Cs1^xix	3.6209 (8)
Cs2—O4^iv	3.305 (3)	P1—Cs2^xix	3.8052 (8)
Cs2—O4^v	3.305 (3)	P1—Cs1^xvii	3.9397 (8)
Cs2—O4^vi	3.305 (3)	O1—Cs1^xvii	3.128 (2)
Cs2—O4^vii	3.327 (3)	O1—Cs2^xxi	3.744 (3)
Cs2—O4^viii	3.327 (3)	O2—Gd1^xxii	2.128 (2)
Cs2—O4^ix	3.327 (3)	O2—Zr1^xxii	2.128 (2)
Zr1—O1^x	2.114 (3)	O2—Cs2^xxi	3.159 (3)
Zr1—O1	2.114 (3)	O2—Cs1^xix	3.337 (3)
Zr1—O1^xi	2.114 (3)	O2—Cs1^xvii	3.634 (3)
Zr1—O2^xii	2.128 (2)	O3—Gd2^xvii	2.160 (2)
Zr1—O2^xiii	2.128 (2)	O3—Zr2^xvii	2.160 (2)
Zr1—O2^xiv	2.128 (2)	O3—Cs2^xix	3.064 (3)
Zr1—Cs2^xv	3.9207 (6)	O3—Cs1^xix	3.643 (3)
Zr1—Cs1^xvi	4.0844 (3)	O4—Cs1^xix	3.284 (2)
Zr1—Cs1^xvii	4.0844 (3)	O4—Cs2^xix	3.305 (3)
Zr1—Cs1^xviii	4.0844 (3)	O4—Cs2^xxi	3.327 (3)
O1^i—Cs1—O1^ii	88.86 (6)	O1^xi—Zr1—Cs1^xvi	132.18 (7)
O1^i—Cs1—O1^iii	88.86 (6)	O2^xii—Zr1—Cs1^xvi	62.58 (8)
O1^ii—Cs1—O1^iii	88.86 (6)	O2^xiii—Zr1—Cs1^xvi	54.58 (8)
O1^i—Cs1—O4^iv	82.74 (7)	O2^xiv—Zr1—Cs1^xvi	130.76 (7)
O1^ii—Cs1—O4^iv	166.04 (6)	Cs2^xv—Zr1—Cs1^xvi	77.466 (5)
O1^iii—Cs1—O4^iv	102.04 (6)	O1^x—Zr1—Cs1^xvii	132.18 (7)
O1^i—Cs1—O4^v	102.04 (6)	O1—Zr1—Cs1^xvii	48.82 (7)
O1^ii—Cs1—O4^v	82.74 (7)	O1^xi—Zr1—Cs1^xvii	110.94 (6)
O1^iii—Cs1—O4^v	166.04 (6)	O2^xii—Zr1—Cs1^xvii	130.76 (7)
O4^iv—Cs1—O4^v	88.12 (7)	O2^xiii—Zr1—Cs1^xvii	62.58 (8)
O1^i—Cs1—O4^vi	166.04 (6)	O2^xiv—Zr1—Cs1^xvii	54.58 (8)
O1^ii—Cs1—O4^vi	102.04 (6)	Cs2^xv—Zr1—Cs1^xvii	77.465 (5)
O1^iii—Cs1—O4^vi	82.74 (7)	Cs1^xvi—Zr1—Cs1^xvii	115.426 (4)
O4^iv—Cs1—O4^vi	88.12 (7)	O1^x—Zr1—Cs1^xviii	110.94 (6)
O4^v—Cs1—O4^vi	88.12 (7)	O1—Zr1—Cs1^xviii	132.18 (7)
O1^i—Cs1—O2^v	57.87 (6)	O1^xi—Zr1—Cs1^xviii	48.82 (7)
O1^ii—Cs1—O2^v	82.42 (6)	O2^xii—Zr1—Cs1^xviii	54.58 (8)
O1^iii—Cs1—O2^v	145.57 (6)	O2^xiii—Zr1—Cs1^xviii	130.76 (7)
O4^iv—Cs1—O2^v	83.67 (6)	O2^xiv—Zr1—Cs1^xviii	62.58 (8)
O4^v—Cs1—O2^v	44.17 (6)	Cs2^xv—Zr1—Cs1^xviii	77.465 (5)
O4^vi—Cs1—O2^v	131.63 (6)	Cs1^xvi—Zr1—Cs1^xviii	115.426 (4)
O1^i—Cs1—O2^iv	82.42 (6)	Cs1^xvii—Zr1—Cs1^xviii	115.426 (4)
O1^ii—Cs1—O2^iv	145.57 (6)	O3^ii—Zr2—O3^i	91.65 (10)
O1^iii—Cs1—O2^iv	57.87 (6)	O3^ii—Zr2—O3^iii	91.65 (10)
O4^iv—Cs1—O2^iv	44.17 (6)	O3^i—Zr2—O3^iii	91.65 (10)
O4^v—Cs1—O2^iv	131.63 (6)	O3^ii—Zr2—O4^x	84.11 (9)
O4^vi—Cs1—O2^iv	83.67 (6)	O3^i—Zr2—O4^x	95.26 (10)
O2^v—Cs1—O2^iv	119.177 (13)	O3^iii—Zr2—O4^x	171.99 (10)
O1^i—Cs1—O2^vi	145.57 (6)	O3^ii—Zr2—O4	171.99 (10)
O1^ii—Cs1—O2^vi	57.87 (6)	O3^i—Zr2—O4	84.11 (9)
O1^iii—Cs1—O2^vi	82.42 (6)	O3^iii—Zr2—O4	95.26 (10)
O4^iv—Cs1—O2^vi	131.63 (6)	O4^x—Zr2—O4	89.49 (9)
O4^v—Cs1—O2^vi	83.67 (6)	O3^ii—Zr2—O4^xi	95.26 (10)
O4^vi—Cs1—O2^vi	44.17 (6)	O3^i—Zr2—O4^xi	171.99 (10)
O2^v—Cs1—O2^vi	119.177 (13)	O3^iii—Zr2—O4^xi	84.11 (9)
O2^iv—Cs1—O2^vi	119.177 (13)	O4^x—Zr2—O4^xi	89.49 (9)
O1^i—Cs1—P1^v	80.01 (5)	O4—Zr2—O4^xi	89.49 (9)
O1^ii—Cs1—P1^v	94.16 (5)	O3^ii—Zr2—Cs2^xix	115.56 (7)
O1^iii—Cs1—P1^v	168.40 (5)	O3^i—Zr2—Cs2^xix	50.20 (7)
O4^iv—Cs1—P1^v	73.47 (4)	O3^iii—Zr2—Cs2^xix	130.80 (7)
O4^v—Cs1—P1^v	25.09 (4)	O4^x—Zr2—Cs2^xix	57.19 (7)
O4^vi—Cs1—P1^v	107.50 (5)	O4—Zr2—Cs2^xix	56.61 (7)
O2^v—Cs1—P1^v	25.04 (4)	O4^xi—Zr2—Cs2^xix	129.03 (6)
O2^iv—Cs1—P1^v	116.74 (4)	O3^ii—Zr2—Cs2^xx	50.20 (7)
O2^vi—Cs1—P1^v	108.66 (5)	O3^i—Zr2—Cs2^xx	130.80 (7)
O1^i—Cs1—P1^iv	94.16 (5)	O3^iii—Zr2—Cs2^xx	115.56 (7)
O1^ii—Cs1—P1^iv	168.40 (5)	O4^x—Zr2—Cs2^xx	56.61 (7)
O1^iii—Cs1—P1^iv	80.01 (5)	O4—Zr2—Cs2^xx	129.03 (6)
O4^iv—Cs1—P1^iv	25.09 (4)	O4^xi—Zr2—Cs2^xx	57.19 (7)
O4^v—Cs1—P1^iv	107.50 (5)	Cs2^xix—Zr2—Cs2^xx	113.265 (4)
O4^vi—Cs1—P1^iv	73.47 (5)	O3^ii—Zr2—Cs2^xxi	130.80 (7)
O2^v—Cs1—P1^iv	108.66 (5)	O3^i—Zr2—Cs2^xxi	115.56 (7)
O2^iv—Cs1—P1^iv	25.04 (4)	O3^iii—Zr2—Cs2^xxi	50.20 (7)
O2^vi—Cs1—P1^iv	116.74 (4)	O4^x—Zr2—Cs2^xxi	129.03 (6)
P1^v—Cs1—P1^iv	97.398 (18)	O4—Zr2—Cs2^xxi	57.19 (7)
O1^i—Cs1—P1^vi	168.40 (5)	O4^xi—Zr2—Cs2^xxi	56.61 (7)
O1^ii—Cs1—P1^vi	80.01 (5)	Cs2^xix—Zr2—Cs2^xxi	113.265 (4)
O1^iii—Cs1—P1^vi	94.16 (5)	Cs2^xx—Zr2—Cs2^xxi	113.265 (4)
O4^iv—Cs1—P1^vi	107.50 (5)	O3^ii—Zr2—Cs1^xx	49.59 (7)
O4^v—Cs1—P1^vi	73.47 (4)	O3^i—Zr2—Cs1^xx	78.32 (7)
O4^vi—Cs1—P1^vi	25.09 (4)	O3^iii—Zr2—Cs1^xx	138.88 (7)
O2^v—Cs1—P1^vi	116.74 (4)	O4^x—Zr2—Cs1^xx	39.76 (6)
O2^iv—Cs1—P1^vi	108.66 (5)	O4—Zr2—Cs1^xx	122.65 (7)
O2^vi—Cs1—P1^vi	25.04 (4)	O4^xi—Zr2—Cs1^xx	109.30 (7)
P1^v—Cs1—P1^vi	97.398 (18)	Cs2^xix—Zr2—Cs1^xx	70.662 (6)
P1^iv—Cs1—P1^vi	97.398 (18)	Cs2^xx—Zr2—Cs1^xx	53.888 (7)
O3^iv—Cs2—O3^v	98.54 (6)	Cs2^xxi—Zr2—Cs1^xx	165.115 (7)
O3^iv—Cs2—O3^vi	98.54 (6)	O3^ii—Zr2—Cs1^xix	138.88 (7)
O3^v—Cs2—O3^vi	98.54 (6)	O3^i—Zr2—Cs1^xix	49.59 (7)
O3^iv—Cs2—O2^vii	99.38 (7)	O3^iii—Zr2—Cs1^xix	78.32 (7)
O3^v—Cs2—O2^vii	100.18 (7)	O4^x—Zr2—Cs1^xix	109.30 (7)
O3^vi—Cs2—O2^vii	151.74 (7)	O4—Zr2—Cs1^xix	39.76 (6)
O3^iv—Cs2—O2^viii	151.74 (7)	O4^xi—Zr2—Cs1^xix	122.65 (7)
O3^v—Cs2—O2^viii	99.38 (7)	Cs2^xix—Zr2—Cs1^xix	53.888 (7)
O3^vi—Cs2—O2^viii	100.18 (7)	Cs2^xx—Zr2—Cs1^xix	165.115 (7)
O2^vii—Cs2—O2^viii	55.96 (7)	Cs2^xxi—Zr2—Cs1^xix	70.662 (6)
O3^iv—Cs2—O2^ix	100.18 (7)	Cs1^xx—Zr2—Cs1^xix	119.6680 (10)
O3^v—Cs2—O2^ix	151.74 (7)	O3^ii—Zr2—Cs1^xxi	78.32 (7)
O3^vi—Cs2—O2^ix	99.38 (7)	O3^i—Zr2—Cs1^xxi	138.88 (7)
O2^vii—Cs2—O2^ix	55.96 (7)	O3^iii—Zr2—Cs1^xxi	49.59 (7)
O2^viii—Cs2—O2^ix	55.96 (7)	O4^x—Zr2—Cs1^xxi	122.65 (7)
O3^iv—Cs2—O4^iv	46.07 (6)	O4—Zr2—Cs1^xxi	109.30 (7)
O3^v—Cs2—O4^iv	54.19 (6)	O4^xi—Zr2—Cs1^xxi	39.76 (6)
O3^vi—Cs2—O4^iv	113.81 (7)	Cs2^xix—Zr2—Cs1^xxi	165.115 (7)
O2^vii—Cs2—O4^iv	94.33 (6)	Cs2^xx—Zr2—Cs1^xxi	70.662 (6)
O2^viii—Cs2—O4^iv	138.56 (7)	Cs2^xxi—Zr2—Cs1^xxi	53.888 (7)
O2^ix—Cs2—O4^iv	134.00 (6)	Cs1^xx—Zr2—Cs1^xxi	119.6680 (10)
O3^iv—Cs2—O4^v	113.81 (7)	Cs1^xix—Zr2—Cs1^xxi	119.6680 (10)
O3^v—Cs2—O4^v	46.07 (6)	O3—P1—O2	109.48 (15)
O3^vi—Cs2—O4^v	54.19 (6)	O3—P1—O4	109.48 (15)
O2^vii—Cs2—O4^v	134.00 (6)	O2—P1—O4	108.43 (14)
O2^viii—Cs2—O4^v	94.33 (6)	O3—P1—O1	110.59 (14)
O2^ix—Cs2—O4^v	138.56 (7)	O2—P1—O1	108.94 (15)
O4^iv—Cs2—O4^v	87.43 (6)	O4—P1—O1	109.87 (14)
O3^iv—Cs2—O4^vi	54.19 (6)	O3—P1—Cs2^xxi	165.95 (10)
O3^v—Cs2—O4^vi	113.81 (7)	O2—P1—Cs2^xxi	60.95 (10)
O3^vi—Cs2—O4^vi	46.07 (6)	O4—P1—Cs2^xxi	67.22 (10)
O2^vii—Cs2—O4^vi	138.56 (7)	O1—P1—Cs2^xxi	83.00 (10)
O2^viii—Cs2—O4^vi	134.00 (6)	O3—P1—Cs1^xix	78.66 (10)
O2^ix—Cs2—O4^vi	94.33 (6)	O2—P1—Cs1^xix	67.08 (11)
O4^iv—Cs2—O4^vi	87.43 (6)	O4—P1—Cs1^xix	65.10 (10)
O4^v—Cs2—O4^vi	87.43 (6)	O1—P1—Cs1^xix	170.73 (10)
O3^iv—Cs2—O4^vii	85.56 (6)	Cs2^xxi—P1—Cs1^xix	87.795 (18)
O3^v—Cs2—O4^vii	60.10 (6)	O3—P1—Cs2^xix	50.31 (11)
O3^vi—Cs2—O4^vii	158.64 (6)	O2—P1—Cs2^xix	129.95 (11)
O2^vii—Cs2—O4^vii	45.06 (6)	O4—P1—Cs2^xix	59.59 (10)
O2^viii—Cs2—O4^vii	84.66 (7)	O1—P1—Cs2^xix	120.92 (10)
O2^ix—Cs2—O4^vii	100.50 (6)	Cs2^xxi—P1—Cs2^xix	126.27 (2)
O4^iv—Cs2—O4^vii	55.19 (9)	Cs1^xix—P1—Cs2^xix	64.200 (15)
O4^v—Cs2—O4^vii	104.931 (7)	O3—P1—Cs1^xvii	103.14 (11)
O4^vi—Cs2—O4^vii	139.08 (5)	O2—P1—Cs1^xvii	67.28 (11)
O3^iv—Cs2—O4^viii	158.64 (6)	O4—P1—Cs1^xvii	146.20 (11)
O3^v—Cs2—O4^viii	85.56 (6)	O1—P1—Cs1^xvii	48.07 (10)
O3^vi—Cs2—O4^viii	60.10 (6)	Cs2^xxi—P1—Cs1^xvii	83.096 (16)
O2^vii—Cs2—O4^viii	100.50 (6)	Cs1^xix—P1—Cs1^xvii	131.91 (2)
O2^viii—Cs2—O4^viii	45.06 (6)	Cs2^xix—P1—Cs1^xvii	149.73 (2)
O2^ix—Cs2—O4^viii	84.66 (6)	P1—O1—Zr1	138.41 (15)
O4^iv—Cs2—O4^viii	139.08 (5)	P1—O1—Cs1^xvii	110.43 (12)
O4^v—Cs2—O4^viii	55.19 (9)	Zr1—O1—Cs1^xvii	100.60 (8)
O4^vi—Cs2—O4^viii	104.931 (7)	P1—O1—Cs2^xxi	72.89 (10)
O4^vii—Cs2—O4^viii	114.21 (3)	Zr1—O1—Cs2^xxi	133.36 (10)
O3^iv—Cs2—O4^ix	60.10 (6)	Cs1^xvii—O1—Cs2^xxi	93.19 (6)
O3^v—Cs2—O4^ix	158.64 (6)	P1—O2—Gd1^xxii	171.63 (16)
O3^vi—Cs2—O4^ix	85.56 (6)	P1—O2—Zr1^xxii	171.63 (16)
O2^vii—Cs2—O4^ix	84.66 (7)	P1—O2—Cs2^xxi	93.93 (11)
O2^viii—Cs2—O4^ix	100.50 (6)	Gd1^xxii—O2—Cs2^xxi	93.68 (9)
O2^ix—Cs2—O4^ix	45.06 (6)	Zr1^xxii—O2—Cs2^xxi	93.68 (9)
O4^iv—Cs2—O4^ix	104.931 (7)	P1—O2—Cs1^xix	87.88 (11)
O4^v—Cs2—O4^ix	139.08 (5)	Gd1^xxii—O2—Cs1^xix	94.10 (9)
O4^vi—Cs2—O4^ix	55.19 (9)	Zr1^xxii—O2—Cs1^xix	94.10 (9)
O4^vii—Cs2—O4^ix	114.21 (3)	Cs2^xxi—O2—Cs1^xix	100.90 (7)
O4^viii—Cs2—O4^ix	114.21 (3)	P1—O2—Cs1^xvii	89.80 (11)
O1^x—Zr1—O1	90.81 (10)	Gd1^xxii—O2—Cs1^xvii	86.09 (8)
O1^x—Zr1—O1^xi	90.81 (10)	Zr1^xxii—O2—Cs1^xvii	86.09 (8)
O1—Zr1—O1^xi	90.81 (10)	Cs2^xxi—O2—Cs1^xvii	94.79 (7)
O1^x—Zr1—O2^xii	86.05 (9)	Cs1^xix—O2—Cs1^xvii	164.26 (8)
O1—Zr1—O2^xii	173.23 (10)	P1—O3—Gd2^xvii	154.47 (17)
O1^xi—Zr1—O2^xii	95.23 (10)	P1—O3—Zr2^xvii	154.47 (17)
O1^x—Zr1—O2^xiii	95.23 (10)	P1—O3—Cs2^xix	107.12 (13)
O1—Zr1—O2^xiii	86.05 (9)	Gd2^xvii—O3—Cs2^xix	96.99 (8)
O1^xi—Zr1—O2^xiii	173.23 (10)	Zr2^xvii—O3—Cs2^xix	96.99 (8)
O2^xii—Zr1—O2^xiii	88.27 (10)	P1—O3—Cs1^xix	77.05 (10)
O1^x—Zr1—O2^xiv	173.23 (10)	Gd2^xvii—O3—Cs1^xix	103.56 (8)
O1—Zr1—O2^xiv	95.23 (10)	Zr2^xvii—O3—Cs1^xix	103.56 (8)
O1^xi—Zr1—O2^xiv	86.05 (9)	Cs2^xix—O3—Cs1^xix	71.56 (5)
O2^xii—Zr1—O2^xiv	88.27 (10)	P1—O4—Zr2	155.08 (15)
O2^xiii—Zr1—O2^xiv	88.27 (10)	P1—O4—Cs1^xix	89.81 (11)
O1^x—Zr1—Cs2^xv	124.69 (7)	Zr2—O4—Cs1^xix	115.10 (9)
O1—Zr1—Cs2^xv	124.69 (7)	P1—O4—Cs2^xix	96.79 (12)
O1^xi—Zr1—Cs2^xv	124.69 (7)	Zr2—O4—Cs2^xix	89.93 (8)
O2^xii—Zr1—Cs2^xv	53.52 (7)	Cs1^xix—O4—Cs2^xix	73.65 (5)
O2^xiii—Zr1—Cs2^xv	53.52 (7)	P1—O4—Cs2^xxi	87.59 (11)
O2^xiv—Zr1—Cs2^xv	53.52 (7)	Zr2—O4—Cs2^xxi	89.35 (8)
O1^x—Zr1—Cs1^xvi	48.82 (7)	Cs1^xix—O4—Cs2^xxi	98.55 (7)
O1—Zr1—Cs1^xvi	110.94 (6)	Cs2^xix—O4—Cs2^xxi	170.96 (8)

Symmetry codes: (i) y+1/2, −z+1/2, −x+1; (ii) −z+1/2, −x+1, y+1/2; (iii) −x+1, y+1/2, −z+1/2; (iv) −x+3/2, −y+1, z+1/2; (v) −y+1, z+1/2, −x+3/2; (vi) z+1/2, −x+3/2, −y+1; (vii) −y+3/2, −z+1, x+1/2; (viii) −z+1, x+1/2, −y+3/2; (ix) x+1/2, −y+3/2, −z+1; (x) y, z, x; (xi) z, x, y; (xii) −z, x−1/2, −y+1/2; (xiii) −y+1/2, −z, x−1/2; (xiv) x−1/2, −y+1/2, −z; (xv) x−1, y−1, z−1; (xvi) x−1/2, −y+1/2, −z+1; (xvii) −x+1, y−1/2, −z+1/2; (xviii) −x+1/2, −y+1, z−1/2; (xix) −x+3/2, −y+1, z−1/2; (xx) −x+1, y−1/2, −z+3/2; (xxi) x−1/2, −y+3/2, −z+1; (xxii) x+1/2, −y+1/2, −z.

(CsTbZrP)

Crystal data

O12P3Tb0.87Zr1.13·1(Cs)·0.87(Cs)	Dx = 4.457 Mg m^−3
Mr = 775.00	Mo Kα radiation, λ = 0.71073 Å
Cubic, P213	Cell parameters from 8906 reflections
Hall symbol: P 2ac 2ab 3	θ = 2.8–28.2°
a = 10.4920 (12) Å	µ = 12.59 mm^−1
V = 1155.0 (2) Å^3	T = 293 K
Z = 4	Tetrahedron, colourless
F(000) = 1382.7	0.1 × 0.08 × 0.07 mm

Data collection

XCalibur-3 diffractometer	942 independent reflections
Radiation source: fine focus sealed tube	923 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.037
ϕ and ω scans	θmax = 28.2°, θmin = 2.8°
Absorption correction: multi-scan [c.f. r.h. blessing, acta cryst. (1995), a51, 33-38]	h = −13→13
Tmin = 0.294, Tmax = 0.432	k = −13→12
8906 measured reflections	l = −13→13

Refinement

Refinement on F^2	Primary atom site location: structure-invariant direct methods
Least-squares matrix: full	Secondary atom site location: difference Fourier map
R[F^2 > 2σ(F^2)] = 0.017	w = 1/[σ^2(Fo^2) + (0.0277P)^2 + 1.4032P] where P = (Fo^2 + 2Fc^2)/3
wR(F^2) = 0.048	(Δ/σ)max = 0.003
S = 1.25	Δρmax = 0.87 e Å^−3
942 reflections	Δρmin = −0.90 e Å^−3
64 parameters	Absolute structure: Flack H D (1983), Acta Cryst. A39, 876-881
3 restraints	Absolute structure parameter: 0.02 (3)

Special details

Geometry. All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell e.s.d.'s are taken into account individually in the estimation of e.s.d.'s in distances, angles and torsion angles; correlations between e.s.d.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s. planes.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq	Occ. (<1)
Cs1	0.71059 (3)	0.71059 (3)	0.71059 (3)	0.01566 (17)	1.016 (3)
Cs2	0.92920 (3)	0.92920 (3)	0.92920 (3)	0.01075 (19)	0.855 (3)
Zr1	0.14539 (3)	0.14539 (3)	0.14539 (3)	0.00694 (14)	0.657 (3)
Zr2	0.41474 (3)	0.41474 (3)	0.41474 (3)	0.00594 (13)	0.4722 (9)
Tb1	0.14539 (3)	0.14539 (3)	0.14539 (3)	0.00694 (14)	0.343 (3)
Tb2	0.41474 (3)	0.41474 (3)	0.41474 (3)	0.00594 (13)	0.5278 (9)
P1	0.45951 (11)	0.23214 (12)	0.12342 (12)	0.0075 (2)
O1	0.3175 (4)	0.2323 (4)	0.0852 (4)	0.0151 (7)
O2	0.5378 (4)	0.2941 (4)	0.0167 (4)	0.0189 (8)
O3	0.5069 (4)	0.0950 (4)	0.1453 (4)	0.0168 (8)
O4	0.4781 (4)	0.3099 (4)	0.2462 (4)	0.0168 (8)

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Cs1	0.01566 (17)	0.01566 (17)	0.01566 (17)	0.00145 (12)	0.00145 (12)	0.00145 (12)
Cs2	0.01075 (19)	0.01075 (19)	0.01075 (19)	−0.00090 (12)	−0.00090 (12)	−0.00090 (12)
Zr1	0.00694 (14)	0.00694 (14)	0.00694 (14)	0.00073 (12)	0.00073 (12)	0.00073 (12)
Zr2	0.00594 (13)	0.00594 (13)	0.00594 (13)	−0.00056 (10)	−0.00056 (10)	−0.00056 (10)
Tb1	0.00694 (14)	0.00694 (14)	0.00694 (14)	0.00073 (12)	0.00073 (12)	0.00073 (12)
Tb2	0.00594 (13)	0.00594 (13)	0.00594 (13)	−0.00056 (10)	−0.00056 (10)	−0.00056 (10)
P1	0.0075 (6)	0.0090 (5)	0.0061 (5)	0.0008 (4)	0.0005 (4)	−0.0004 (4)
O1	0.0129 (17)	0.0214 (19)	0.0111 (17)	0.0029 (14)	−0.0057 (13)	−0.0024 (15)
O2	0.024 (2)	0.0165 (19)	0.0161 (19)	−0.0004 (16)	0.0109 (16)	−0.0002 (16)
O3	0.0161 (18)	0.0139 (18)	0.0202 (19)	0.0056 (15)	0.0020 (15)	0.0065 (15)
O4	0.0155 (19)	0.023 (2)	0.0122 (17)	0.0002 (15)	−0.0005 (15)	−0.0056 (15)

Geometric parameters (Å, º)

Cs1—O1^i	3.125 (4)	Zr2—O3^i	2.156 (4)
Cs1—O1^ii	3.125 (4)	Zr2—O3^iii	2.156 (4)
Cs1—O1^iii	3.125 (4)	Zr2—O3^ii	2.156 (4)
Cs1—O4^iv	3.295 (4)	Zr2—O4^x	2.186 (4)
Cs1—O4^v	3.295 (4)	Zr2—O4	2.186 (4)
Cs1—O4^vi	3.295 (4)	Zr2—O4^xi	2.186 (4)
Cs1—O2^v	3.333 (4)	Zr2—Cs2^xix	3.9656 (5)
Cs1—O2^iv	3.333 (4)	Zr2—Cs2^xx	3.9656 (5)
Cs1—O2^vi	3.333 (4)	Zr2—Cs2^xxi	3.9656 (5)
Cs1—P1^iv	3.6303 (13)	Zr2—Cs1^xx	4.6659 (6)
Cs1—P1^v	3.6303 (13)	Zr2—Cs1^xix	4.6659 (6)
Cs1—P1^vi	3.6303 (13)	Zr2—Cs1^xxi	4.6659 (6)
Cs2—O3^iv	3.064 (4)	P1—O2	1.534 (4)
Cs2—O3^v	3.064 (4)	P1—O4	1.538 (4)
Cs2—O3^vi	3.064 (4)	P1—O3	1.540 (4)
Cs2—O2^vii	3.170 (4)	P1—O1	1.543 (4)
Cs2—O2^viii	3.170 (4)	P1—Cs2^xix	3.6099 (14)
Cs2—O2^ix	3.170 (4)	P1—Cs1^xx	3.6303 (13)
Cs2—O4^v	3.306 (4)	P1—Cs2^xx	3.8108 (14)
Cs2—O4^iv	3.306 (4)	P1—Cs1^xvi	3.9391 (14)
Cs2—O4^vi	3.306 (4)	O1—Cs1^xvi	3.125 (4)
Cs2—O4^viii	3.338 (4)	O1—Cs2^xix	3.743 (4)
Cs2—O4^vii	3.338 (4)	O2—Tb1^xxii	2.137 (4)
Cs2—O4^ix	3.338 (4)	O2—Zr1^xxii	2.137 (4)
Zr1—O1^x	2.119 (4)	O2—Cs2^xix	3.170 (4)
Zr1—O1	2.119 (4)	O2—Cs1^xx	3.333 (4)
Zr1—O1^xi	2.119 (4)	O2—Cs1^xvi	3.640 (4)
Zr1—O2^xii	2.137 (4)	O3—Tb2^xvi	2.156 (4)
Zr1—O2^xiii	2.137 (4)	O3—Zr2^xvi	2.156 (4)
Zr1—O2^xiv	2.137 (4)	O3—Cs2^xx	3.064 (4)
Zr1—Cs2^xv	3.9287 (10)	O3—Cs1^xx	3.663 (4)
Zr1—Cs1^xvi	4.0867 (5)	O4—Cs1^xx	3.295 (4)
Zr1—Cs1^xvii	4.0867 (5)	O4—Cs2^xx	3.306 (4)
Zr1—Cs1^xviii	4.0867 (5)	O4—Cs2^xix	3.338 (4)
O1^i—Cs1—O1^ii	89.16 (10)	O1^xi—Zr1—Cs1^xvi	132.04 (10)
O1^i—Cs1—O1^iii	89.16 (10)	O2^xii—Zr1—Cs1^xvi	54.43 (12)
O1^ii—Cs1—O1^iii	89.16 (10)	O2^xiii—Zr1—Cs1^xvi	62.67 (12)
O1^i—Cs1—O4^iv	82.74 (10)	O2^xiv—Zr1—Cs1^xvi	130.84 (11)
O1^ii—Cs1—O4^iv	165.91 (10)	Cs2^xv—Zr1—Cs1^xvi	77.437 (8)
O1^iii—Cs1—O4^iv	102.18 (10)	O1^x—Zr1—Cs1^xvii	48.74 (10)
O1^i—Cs1—O4^v	102.18 (10)	O1—Zr1—Cs1^xvii	132.04 (10)
O1^ii—Cs1—O4^v	82.74 (10)	O1^xi—Zr1—Cs1^xvii	111.14 (10)
O1^iii—Cs1—O4^v	165.91 (10)	O2^xii—Zr1—Cs1^xvii	62.67 (12)
O4^iv—Cs1—O4^v	87.70 (11)	O2^xiii—Zr1—Cs1^xvii	130.84 (11)
O1^i—Cs1—O4^vi	165.91 (10)	O2^xiv—Zr1—Cs1^xvii	54.43 (12)
O1^ii—Cs1—O4^vi	102.18 (10)	Cs2^xv—Zr1—Cs1^xvii	77.437 (8)
O1^iii—Cs1—O4^vi	82.74 (10)	Cs1^xvi—Zr1—Cs1^xvii	115.406 (6)
O4^iv—Cs1—O4^vi	87.70 (11)	O1^x—Zr1—Cs1^xviii	132.04 (10)
O4^v—Cs1—O4^vi	87.70 (11)	O1—Zr1—Cs1^xviii	111.14 (10)
O1^i—Cs1—O2^v	57.98 (10)	O1^xi—Zr1—Cs1^xviii	48.74 (10)
O1^ii—Cs1—O2^v	82.54 (10)	O2^xii—Zr1—Cs1^xviii	130.84 (11)
O1^iii—Cs1—O2^v	146.03 (10)	O2^xiii—Zr1—Cs1^xviii	54.43 (12)
O4^iv—Cs1—O2^v	83.39 (10)	O2^xiv—Zr1—Cs1^xviii	62.67 (12)
O4^v—Cs1—O2^v	44.20 (10)	Cs2^xv—Zr1—Cs1^xviii	77.437 (8)
O4^vi—Cs1—O2^v	131.20 (10)	Cs1^xvi—Zr1—Cs1^xviii	115.406 (6)
O1^i—Cs1—O2^iv	82.54 (10)	Cs1^xvii—Zr1—Cs1^xviii	115.406 (6)
O1^ii—Cs1—O2^iv	146.03 (10)	O3^i—Zr2—O3^iii	91.90 (15)
O1^iii—Cs1—O2^iv	57.98 (10)	O3^i—Zr2—O3^ii	91.90 (15)
O4^iv—Cs1—O2^iv	44.20 (10)	O3^iii—Zr2—O3^ii	91.90 (15)
O4^v—Cs1—O2^iv	131.20 (10)	O3^i—Zr2—O4^x	83.97 (15)
O4^vi—Cs1—O2^iv	83.39 (10)	O3^iii—Zr2—O4^x	95.09 (15)
O2^v—Cs1—O2^iv	119.08 (2)	O3^ii—Zr2—O4^x	171.98 (16)
O1^i—Cs1—O2^vi	146.03 (10)	O3^i—Zr2—O4	95.09 (15)
O1^ii—Cs1—O2^vi	57.98 (10)	O3^iii—Zr2—O4	171.98 (16)
O1^iii—Cs1—O2^vi	82.54 (10)	O3^ii—Zr2—O4	83.97 (15)
O4^iv—Cs1—O2^vi	131.20 (10)	O4^x—Zr2—O4	89.55 (14)
O4^v—Cs1—O2^vi	83.39 (10)	O3^i—Zr2—O4^xi	171.98 (16)
O4^vi—Cs1—O2^vi	44.20 (10)	O3^iii—Zr2—O4^xi	83.97 (15)
O2^v—Cs1—O2^vi	119.08 (2)	O3^ii—Zr2—O4^xi	95.09 (15)
O2^iv—Cs1—O2^vi	119.08 (2)	O4^x—Zr2—O4^xi	89.55 (14)
O1^i—Cs1—P1^iv	94.09 (8)	O4—Zr2—O4^xi	89.55 (14)
O1^ii—Cs1—P1^iv	168.70 (8)	O3^i—Zr2—Cs2^xix	50.01 (11)
O1^iii—Cs1—P1^iv	80.08 (7)	O3^iii—Zr2—Cs2^xix	130.67 (11)
O4^iv—Cs1—P1^iv	25.06 (7)	O3^ii—Zr2—Cs2^xix	115.74 (11)
O4^v—Cs1—P1^iv	107.06 (8)	O4^x—Zr2—Cs2^xix	56.47 (11)
O4^vi—Cs1—P1^iv	73.22 (7)	O4—Zr2—Cs2^xix	57.31 (11)
O2^v—Cs1—P1^iv	108.34 (7)	O4^xi—Zr2—Cs2^xix	129.05 (10)
O2^iv—Cs1—P1^iv	24.98 (7)	O3^i—Zr2—Cs2^xx	130.67 (11)
O2^vi—Cs1—P1^iv	116.56 (7)	O3^iii—Zr2—Cs2^xx	115.74 (11)
O1^i—Cs1—P1^v	80.08 (7)	O3^ii—Zr2—Cs2^xx	50.01 (11)
O1^ii—Cs1—P1^v	94.09 (8)	O4^x—Zr2—Cs2^xx	129.05 (10)
O1^iii—Cs1—P1^v	168.70 (8)	O4—Zr2—Cs2^xx	56.47 (11)
O4^iv—Cs1—P1^v	73.22 (7)	O4^xi—Zr2—Cs2^xx	57.31 (11)
O4^v—Cs1—P1^v	25.06 (7)	Cs2^xix—Zr2—Cs2^xx	113.250 (6)
O4^vi—Cs1—P1^v	107.06 (8)	O3^i—Zr2—Cs2^xxi	115.74 (11)
O2^v—Cs1—P1^v	24.98 (7)	O3^iii—Zr2—Cs2^xxi	50.01 (11)
O2^iv—Cs1—P1^v	116.56 (7)	O3^ii—Zr2—Cs2^xxi	130.67 (11)
O2^vi—Cs1—P1^v	108.34 (7)	O4^x—Zr2—Cs2^xxi	57.31 (11)
P1^iv—Cs1—P1^v	97.13 (3)	O4—Zr2—Cs2^xxi	129.05 (10)
O1^i—Cs1—P1^vi	168.70 (8)	O4^xi—Zr2—Cs2^xxi	56.47 (11)
O1^ii—Cs1—P1^vi	80.08 (7)	Cs2^xix—Zr2—Cs2^xxi	113.250 (6)
O1^iii—Cs1—P1^vi	94.09 (8)	Cs2^xx—Zr2—Cs2^xxi	113.250 (6)
O4^iv—Cs1—P1^vi	107.06 (8)	O3^i—Zr2—Cs1^xx	77.97 (11)
O4^v—Cs1—P1^vi	73.22 (7)	O3^iii—Zr2—Cs1^xx	139.14 (11)
O4^vi—Cs1—P1^vi	25.06 (7)	O3^ii—Zr2—Cs1^xx	49.75 (11)
O2^v—Cs1—P1^vi	116.56 (7)	O4^x—Zr2—Cs1^xx	122.44 (11)
O2^iv—Cs1—P1^vi	108.34 (7)	O4—Zr2—Cs1^xx	39.70 (10)
O2^vi—Cs1—P1^vi	24.98 (7)	O4^xi—Zr2—Cs1^xx	109.60 (11)
P1^iv—Cs1—P1^vi	97.13 (3)	Cs2^xix—Zr2—Cs1^xx	70.512 (9)
P1^v—Cs1—P1^vi	97.13 (3)	Cs2^xx—Zr2—Cs1^xx	54.073 (10)
O3^iv—Cs2—O3^v	98.66 (10)	Cs2^xxi—Zr2—Cs1^xx	165.239 (12)
O3^iv—Cs2—O3^vi	98.66 (10)	O3^i—Zr2—Cs1^xix	49.75 (11)
O3^v—Cs2—O3^vi	98.66 (10)	O3^iii—Zr2—Cs1^xix	77.97 (11)
O3^iv—Cs2—O2^vii	151.75 (11)	O3^ii—Zr2—Cs1^xix	139.14 (11)
O3^v—Cs2—O2^vii	99.44 (11)	O4^x—Zr2—Cs1^xix	39.70 (10)
O3^vi—Cs2—O2^vii	99.86 (10)	O4—Zr2—Cs1^xix	109.60 (11)
O3^iv—Cs2—O2^viii	99.44 (11)	O4^xi—Zr2—Cs1^xix	122.44 (11)
O3^v—Cs2—O2^viii	99.86 (10)	Cs2^xix—Zr2—Cs1^xix	54.073 (10)
O3^vi—Cs2—O2^viii	151.75 (11)	Cs2^xx—Zr2—Cs1^xix	165.239 (12)
O2^vii—Cs2—O2^viii	56.10 (12)	Cs2^xxi—Zr2—Cs1^xix	70.512 (9)
O3^iv—Cs2—O2^ix	99.86 (10)	Cs1^xx—Zr2—Cs1^xix	119.6590 (10)
O3^v—Cs2—O2^ix	151.75 (11)	O3^i—Zr2—Cs1^xxi	139.14 (11)
O3^vi—Cs2—O2^ix	99.44 (11)	O3^iii—Zr2—Cs1^xxi	49.75 (11)
O2^vii—Cs2—O2^ix	56.10 (12)	O3^ii—Zr2—Cs1^xxi	77.97 (11)
O2^viii—Cs2—O2^ix	56.10 (12)	O4^x—Zr2—Cs1^xxi	109.60 (11)
O3^iv—Cs2—O4^v	113.84 (10)	O4—Zr2—Cs1^xxi	122.44 (11)
O3^v—Cs2—O4^v	46.22 (10)	O4^xi—Zr2—Cs1^xxi	39.70 (10)
O3^vi—Cs2—O4^v	54.10 (10)	Cs2^xix—Zr2—Cs1^xxi	165.239 (12)
O2^vii—Cs2—O4^v	94.32 (10)	Cs2^xx—Zr2—Cs1^xxi	70.512 (9)
O2^viii—Cs2—O4^v	133.89 (10)	Cs2^xxi—Zr2—Cs1^xxi	54.073 (10)
O2^ix—Cs2—O4^v	138.77 (11)	Cs1^xx—Zr2—Cs1^xxi	119.6590 (10)
O3^iv—Cs2—O4^iv	46.22 (10)	Cs1^xix—Zr2—Cs1^xxi	119.6590 (10)
O3^v—Cs2—O4^iv	54.10 (10)	O2—P1—O4	108.6 (2)
O3^vi—Cs2—O4^iv	113.84 (11)	O2—P1—O3	109.4 (2)
O2^vii—Cs2—O4^iv	138.77 (11)	O4—P1—O3	109.3 (2)
O2^viii—Cs2—O4^iv	94.32 (10)	O2—P1—O1	109.1 (2)
O2^ix—Cs2—O4^iv	133.89 (10)	O4—P1—O1	109.9 (2)
O4^v—Cs2—O4^iv	87.33 (10)	O3—P1—O1	110.6 (2)
O3^iv—Cs2—O4^vi	54.10 (10)	O2—P1—Cs2^xix	61.20 (16)
O3^v—Cs2—O4^vi	113.84 (11)	O4—P1—Cs2^xix	67.46 (16)
O3^vi—Cs2—O4^vi	46.22 (10)	O3—P1—Cs2^xix	166.22 (16)
O2^vii—Cs2—O4^vi	133.89 (10)	O1—P1—Cs2^xix	82.79 (15)
O2^viii—Cs2—O4^vi	138.77 (11)	O2—P1—Cs1^xx	66.60 (17)
O2^ix—Cs2—O4^vi	94.32 (10)	O4—P1—Cs1^xx	65.17 (15)
O4^v—Cs2—O4^vi	87.33 (10)	O3—P1—Cs1^xx	79.01 (16)
O4^iv—Cs2—O4^vi	87.33 (10)	O1—P1—Cs1^xx	170.42 (16)
O3^iv—Cs2—O4^viii	85.66 (10)	Cs2^xix—P1—Cs1^xx	87.68 (3)
O3^v—Cs2—O4^viii	59.88 (10)	O2—P1—Cs2^xx	129.70 (17)
O3^vi—Cs2—O4^viii	158.53 (10)	O4—P1—Cs2^xx	59.44 (16)
O2^vii—Cs2—O4^viii	84.87 (10)	O3—P1—Cs2^xx	50.23 (17)
O2^viii—Cs2—O4^viii	44.98 (10)	O1—P1—Cs2^xx	121.01 (16)
O2^ix—Cs2—O4^viii	100.52 (10)	Cs2^xix—P1—Cs2^xx	126.37 (3)
O4^v—Cs2—O4^viii	104.887 (11)	Cs1^xx—P1—Cs2^xx	64.49 (2)
O4^iv—Cs2—O4^viii	55.22 (14)	O2—P1—Cs1^xvi	67.52 (16)
O4^vi—Cs2—O4^viii	139.04 (7)	O4—P1—Cs1^xvi	146.44 (16)
O3^iv—Cs2—O4^vii	158.53 (10)	O3—P1—Cs1^xvi	103.02 (17)
O3^v—Cs2—O4^vii	85.66 (10)	O1—P1—Cs1^xvi	48.03 (15)
O3^vi—Cs2—O4^vii	59.88 (10)	Cs2^xix—P1—Cs1^xvi	83.14 (3)
O2^vii—Cs2—O4^vii	44.98 (10)	Cs1^xx—P1—Cs1^xvi	131.73 (3)
O2^viii—Cs2—O4^vii	100.52 (10)	Cs2^xx—P1—Cs1^xvi	149.58 (4)
O2^ix—Cs2—O4^vii	84.87 (10)	P1—O1—Zr1	138.2 (2)
O4^v—Cs2—O4^vii	55.22 (14)	P1—O1—Cs1^xvi	110.44 (19)
O4^iv—Cs2—O4^vii	139.04 (7)	Zr1—O1—Cs1^xvi	100.62 (13)
O4^vi—Cs2—O4^vii	104.887 (11)	P1—O1—Cs2^xix	73.08 (15)
O4^viii—Cs2—O4^vii	114.26 (5)	Zr1—O1—Cs2^xix	133.38 (15)
O3^iv—Cs2—O4^ix	59.88 (10)	Cs1^xvi—O1—Cs2^xix	93.35 (10)
O3^v—Cs2—O4^ix	158.53 (10)	P1—O2—Tb1^xxii	171.8 (3)
O3^vi—Cs2—O4^ix	85.66 (10)	P1—O2—Zr1^xxii	171.8 (3)
O2^vii—Cs2—O4^ix	100.52 (10)	P1—O2—Cs2^xix	93.72 (17)
O2^viii—Cs2—O4^ix	84.87 (10)	Tb1^xxii—O2—Cs2^xix	93.46 (14)
O2^ix—Cs2—O4^ix	44.98 (10)	Zr1^xxii—O2—Cs2^xix	93.46 (14)
O4^v—Cs2—O4^ix	139.04 (7)	P1—O2—Cs1^xx	88.42 (18)
O4^iv—Cs2—O4^ix	104.887 (11)	Tb1^xxii—O2—Cs1^xx	94.13 (14)
O4^vi—Cs2—O4^ix	55.22 (14)	Zr1^xxii—O2—Cs1^xx	94.13 (14)
O4^viii—Cs2—O4^ix	114.26 (5)	Cs2^xix—O2—Cs1^xx	100.90 (11)
O4^vii—Cs2—O4^ix	114.26 (5)	P1—O2—Cs1^xvi	89.57 (18)
O1^x—Zr1—O1	90.90 (15)	Tb1^xxii—O2—Cs1^xvi	85.89 (12)
O1^x—Zr1—O1^xi	90.90 (15)	Zr1^xxii—O2—Cs1^xvi	85.89 (12)
O1—Zr1—O1^xi	90.90 (15)	Cs2^xix—O2—Cs1^xvi	94.61 (11)
O1^x—Zr1—O2^xii	86.09 (15)	Cs1^xx—O2—Cs1^xvi	164.46 (13)
O1—Zr1—O2^xii	94.88 (15)	P1—O3—Tb2^xvi	154.1 (3)
O1^xi—Zr1—O2^xii	173.52 (16)	P1—O3—Zr2^xvi	154.1 (3)
O1^x—Zr1—O2^xiii	173.52 (16)	P1—O3—Cs2^xx	107.0 (2)
O1—Zr1—O2^xiii	86.09 (15)	Tb2^xvi—O3—Cs2^xx	97.36 (13)
O1^xi—Zr1—O2^xiii	94.88 (15)	Zr2^xvi—O3—Cs2^xx	97.36 (13)
O2^xii—Zr1—O2^xiii	88.45 (16)	P1—O3—Cs1^xx	76.62 (16)
O1^x—Zr1—O2^xiv	94.88 (15)	Tb2^xvi—O3—Cs1^xx	103.55 (13)
O1—Zr1—O2^xiv	173.52 (16)	Zr2^xvi—O3—Cs1^xx	103.55 (13)
O1^xi—Zr1—O2^xiv	86.09 (15)	Cs2^xx—O3—Cs1^xx	71.77 (8)
O2^xii—Zr1—O2^xiv	88.45 (16)	P1—O4—Zr2	155.0 (2)
O2^xiii—Zr1—O2^xiv	88.45 (16)	P1—O4—Cs1^xx	89.77 (17)
O1^x—Zr1—Cs2^xv	124.63 (10)	Zr2—O4—Cs1^xx	115.22 (14)
O1—Zr1—Cs2^xv	124.63 (10)	P1—O4—Cs2^xx	96.95 (18)
O1^xi—Zr1—Cs2^xv	124.63 (10)	Zr2—O4—Cs2^xx	90.08 (12)
O2^xii—Zr1—Cs2^xv	53.65 (11)	Cs1^xx—O4—Cs2^xx	74.01 (8)
O2^xiii—Zr1—Cs2^xv	53.65 (11)	P1—O4—Cs2^xix	87.36 (17)
O2^xiv—Zr1—Cs2^xv	53.65 (11)	Zr2—O4—Cs2^xix	89.25 (13)
O1^x—Zr1—Cs1^xvi	111.14 (10)	Cs1^xx—O4—Cs2^xix	98.25 (11)
O1—Zr1—Cs1^xvi	48.74 (10)	Cs2^xx—O4—Cs2^xix	171.05 (13)

Symmetry codes: (i) −x+1, y+1/2, −z+1/2; (ii) y+1/2, −z+1/2, −x+1; (iii) −z+1/2, −x+1, y+1/2; (iv) z+1/2, −x+3/2, −y+1; (v) −x+3/2, −y+1, z+1/2; (vi) −y+1, z+1/2, −x+3/2; (vii) −y+3/2, −z+1, x+1/2; (viii) x+1/2, −y+3/2, −z+1; (ix) −z+1, x+1/2, −y+3/2; (x) z, x, y; (xi) y, z, x; (xii) x−1/2, −y+1/2, −z; (xiii) −y+1/2, −z, x−1/2; (xiv) −z, x−1/2, −y+1/2; (xv) x−1, y−1, z−1; (xvi) −x+1, y−1/2, −z+1/2; (xvii) −x+1/2, −y+1, z−1/2; (xviii) x−1/2, −y+1/2, −z+1; (xix) x−1/2, −y+3/2, −z+1; (xx) −x+3/2, −y+1, z−1/2; (xxi) −x+1, y−1/2, −z+3/2; (xxii) x+1/2, −y+1/2, −z.

(CsDyZrP)

Crystal data

Dy0.67O12P3Zr1.33·0.991(Cs)·0.676(Cs)	Dx = 4.313 Mg m^−3
Mr = 736.46	Mo Kα radiation, λ = 0.71073 Å
Cubic, P213	Cell parameters from 5951 reflections
Hall symbol: P 2ac 2ab 3	θ = 2.8–29.9°
a = 10.4290 (1) Å	µ = 11.34 mm^−1
V = 1134.30 (2) Å^3	T = 293 K
Z = 4	Tetrahedron, colourless
F(000) = 1320.1	0.14 × 0.1 × 0.08 mm

Data collection

XCalibur-3 diffractometer	1108 independent reflections
Radiation source: fine focus sealed tube	1068 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.054
ϕ and ω scans	θmax = 29.9°, θmin = 2.8°
Absorption correction: multi-scan [c.f. r.h. blessing, acta cryst. (1995), a51, 33-38]	h = −13→14
Tmin = 0.317, Tmax = 0.433	k = −10→14
5951 measured reflections	l = −14→13

Refinement

Refinement on F^2	Primary atom site location: structure-invariant direct methods
Least-squares matrix: full	Secondary atom site location: difference Fourier map
R[F^2 > 2σ(F^2)] = 0.031	w = 1/[σ^2(Fo^2) + (0.0366P)^2 + 4.5336P] where P = (Fo^2 + 2Fc^2)/3
wR(F^2) = 0.070	(Δ/σ)max = 0.003
S = 1.16	Δρmax = 0.90 e Å^−3
1108 reflections	Δρmin = −0.98 e Å^−3
64 parameters	Absolute structure: Flack H D (1983), Acta Cryst. A39, 876-881
3 restraints	Absolute structure parameter: −0.01 (4)

Special details

Geometry. All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell e.s.d.'s are taken into account individually in the estimation of e.s.d.'s in distances, angles and torsion angles; correlations between e.s.d.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s. planes.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq	Occ. (<1)
Cs1	0.71260 (4)	0.71260 (4)	0.71260 (4)	0.0207 (2)	0.991 (3)
Cs2	0.92868 (5)	0.92868 (5)	0.92868 (5)	0.0139 (3)	0.676 (3)
Zr1	0.14374 (5)	0.14374 (5)	0.14374 (5)	0.00979 (17)	0.783 (3)
Zr2	0.41434 (4)	0.41434 (4)	0.41434 (4)	0.01018 (16)	0.5499 (9)
Dy1	0.14374 (5)	0.14374 (5)	0.14374 (5)	0.00979 (17)	0.217 (3)
Dy2	0.41434 (4)	0.41434 (4)	0.41434 (4)	0.01018 (16)	0.4500 (9)
P1	0.45834 (14)	0.23137 (15)	0.12366 (15)	0.0110 (3)
O1	0.3147 (5)	0.2305 (5)	0.0857 (5)	0.0194 (10)
O2	0.5367 (5)	0.2953 (5)	0.0164 (5)	0.0213 (10)
O3	0.5067 (5)	0.0947 (5)	0.1442 (5)	0.0207 (10)
O4	0.4771 (5)	0.3103 (5)	0.2470 (5)	0.0199 (10)

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Cs1	0.0207 (2)	0.0207 (2)	0.0207 (2)	0.00246 (16)	0.00246 (16)	0.00246 (16)
Cs2	0.0139 (3)	0.0139 (3)	0.0139 (3)	−0.00117 (18)	−0.00117 (18)	−0.00117 (18)
Zr1	0.00979 (17)	0.00979 (17)	0.00979 (17)	0.00107 (15)	0.00107 (15)	0.00107 (15)
Zr2	0.01018 (16)	0.01018 (16)	0.01018 (16)	−0.00082 (13)	−0.00082 (13)	−0.00082 (13)
Dy1	0.00979 (17)	0.00979 (17)	0.00979 (17)	0.00107 (15)	0.00107 (15)	0.00107 (15)
Dy2	0.01018 (16)	0.01018 (16)	0.01018 (16)	−0.00082 (13)	−0.00082 (13)	−0.00082 (13)
P1	0.0106 (6)	0.0126 (7)	0.0099 (6)	0.0002 (5)	0.0008 (5)	−0.0002 (5)
O1	0.018 (2)	0.022 (2)	0.019 (2)	−0.0018 (17)	−0.0078 (18)	0.0024 (19)
O2	0.026 (3)	0.019 (2)	0.019 (2)	−0.001 (2)	0.0105 (19)	0.0006 (19)
O3	0.024 (2)	0.019 (2)	0.020 (2)	0.0069 (19)	0.0007 (19)	0.0034 (18)
O4	0.018 (2)	0.026 (3)	0.015 (2)	−0.0008 (19)	−0.0024 (18)	−0.0039 (18)

Geometric parameters (Å, º)

Cs1—O1^i	3.129 (5)	Zr2—O3^i	2.142 (5)
Cs1—O1^ii	3.129 (5)	Zr2—O3^ii	2.142 (5)
Cs1—O1^iii	3.129 (5)	Zr2—O3^iii	2.142 (5)
Cs1—O4^iv	3.264 (5)	Zr2—O4	2.157 (5)
Cs1—O4^v	3.264 (5)	Zr2—O4^x	2.157 (5)
Cs1—O4^vi	3.264 (5)	Zr2—O4^xi	2.157 (5)
Cs1—O2^iv	3.321 (6)	Zr2—Cs2^xix	3.9370 (3)
Cs1—O2^vi	3.321 (6)	Zr2—Cs2^xx	3.9370 (3)
Cs1—O2^v	3.321 (6)	Zr2—Cs2^xxi	3.9370 (3)
Cs1—P1^vi	3.6026 (15)	Zr2—Cs1^xxi	4.6169 (5)
Cs1—P1^iv	3.6026 (15)	Zr2—Cs1^xx	4.6169 (5)
Cs1—P1^v	3.6026 (15)	Zr2—Cs1^xix	4.6169 (5)
Cs2—O3^iv	3.052 (5)	P1—O3	1.527 (5)
Cs2—O3^vi	3.052 (5)	P1—O2	1.538 (5)
Cs2—O3^v	3.052 (5)	P1—O4	1.540 (5)
Cs2—O2^vii	3.144 (5)	P1—O1	1.549 (5)
Cs2—O2^viii	3.144 (5)	P1—Cs2^xxi	3.6004 (17)
Cs2—O2^ix	3.144 (5)	P1—Cs1^xix	3.6026 (15)
Cs2—O4^iv	3.281 (5)	P1—Cs2^xix	3.7807 (17)
Cs2—O4^vi	3.281 (5)	P1—Cs1^xvi	3.9389 (17)
Cs2—O4^v	3.281 (5)	O1—Cs1^xvi	3.129 (5)
Cs2—O4^vii	3.320 (5)	O1—Cs2^xxi	3.751 (5)
Cs2—O4^viii	3.320 (5)	O2—Dy1^xxii	2.107 (5)
Cs2—O4^ix	3.320 (5)	O2—Zr1^xxii	2.107 (5)
Zr1—O1^x	2.089 (5)	O2—Cs2^xxi	3.144 (5)
Zr1—O1	2.089 (5)	O2—Cs1^xix	3.321 (6)
Zr1—O1^xi	2.089 (5)	O2—Cs1^xvi	3.634 (5)
Zr1—O2^xii	2.107 (5)	O3—Dy2^xvi	2.142 (5)
Zr1—O2^xiii	2.107 (5)	O3—Zr2^xvi	2.142 (5)
Zr1—O2^xiv	2.107 (5)	O3—Cs2^xix	3.052 (5)
Zr1—Cs2^xv	3.8848 (12)	O3—Cs1^xix	3.621 (5)
Zr1—Cs1^xvi	4.0708 (4)	O4—Cs1^xix	3.264 (5)
Zr1—Cs1^xvii	4.0708 (4)	O4—Cs2^xix	3.281 (5)
Zr1—Cs1^xviii	4.0708 (4)	O4—Cs2^xxi	3.320 (5)
O1^i—Cs1—O1^ii	88.52 (13)	O1^xi—Zr1—Cs1^xvi	132.13 (14)
O1^i—Cs1—O1^iii	88.52 (13)	O2^xii—Zr1—Cs1^xvi	131.34 (14)
O1^ii—Cs1—O1^iii	88.52 (13)	O2^xiii—Zr1—Cs1^xvi	62.94 (15)
O1^i—Cs1—O4^iv	101.76 (12)	O2^xiv—Zr1—Cs1^xvi	54.42 (15)
O1^ii—Cs1—O4^iv	166.44 (12)	Cs2^xv—Zr1—Cs1^xvi	77.718 (12)
O1^iii—Cs1—O4^iv	83.00 (13)	O1^x—Zr1—Cs1^xvii	132.13 (14)
O1^i—Cs1—O4^v	166.44 (12)	O1—Zr1—Cs1^xvii	110.58 (13)
O1^ii—Cs1—O4^v	83.00 (13)	O1^xi—Zr1—Cs1^xvii	49.07 (14)
O1^iii—Cs1—O4^v	101.76 (12)	O2^xii—Zr1—Cs1^xvii	62.94 (15)
O4^iv—Cs1—O4^v	88.38 (14)	O2^xiii—Zr1—Cs1^xvii	54.42 (15)
O1^i—Cs1—O4^vi	83.00 (13)	O2^xiv—Zr1—Cs1^xvii	131.34 (14)
O1^ii—Cs1—O4^vi	101.76 (12)	Cs2^xv—Zr1—Cs1^xvii	77.718 (12)
O1^iii—Cs1—O4^vi	166.44 (12)	Cs1^xvi—Zr1—Cs1^xvii	115.602 (8)
O4^iv—Cs1—O4^vi	88.38 (14)	O1^x—Zr1—Cs1^xviii	49.07 (14)
O4^v—Cs1—O4^vi	88.38 (14)	O1—Zr1—Cs1^xviii	132.13 (14)
O1^i—Cs1—O2^iv	57.36 (12)	O1^xi—Zr1—Cs1^xviii	110.58 (13)
O1^ii—Cs1—O2^iv	144.79 (13)	O2^xii—Zr1—Cs1^xviii	54.42 (15)
O1^iii—Cs1—O2^iv	82.65 (12)	O2^xiii—Zr1—Cs1^xviii	131.34 (14)
O4^iv—Cs1—O2^iv	44.40 (12)	O2^xiv—Zr1—Cs1^xviii	62.94 (15)
O4^v—Cs1—O2^iv	132.15 (13)	Cs2^xv—Zr1—Cs1^xviii	77.718 (12)
O4^vi—Cs1—O2^iv	83.86 (12)	Cs1^xvi—Zr1—Cs1^xviii	115.602 (8)
O1^i—Cs1—O2^vi	82.65 (12)	Cs1^xvii—Zr1—Cs1^xviii	115.602 (8)
O1^ii—Cs1—O2^vi	57.36 (12)	O3^i—Zr2—O3^ii	91.29 (19)
O1^iii—Cs1—O2^vi	144.79 (13)	O3^i—Zr2—O3^iii	91.29 (19)
O4^iv—Cs1—O2^vi	132.15 (13)	O3^ii—Zr2—O3^iii	91.29 (19)
O4^v—Cs1—O2^vi	83.86 (12)	O3^i—Zr2—O4	172.1 (2)
O4^vi—Cs1—O2^vi	44.40 (12)	O3^ii—Zr2—O4	84.31 (19)
O2^iv—Cs1—O2^vi	119.30 (3)	O3^iii—Zr2—O4	95.4 (2)
O1^i—Cs1—O2^v	144.79 (13)	O3^i—Zr2—O4^x	95.4 (2)
O1^ii—Cs1—O2^v	82.65 (12)	O3^ii—Zr2—O4^x	172.1 (2)
O1^iii—Cs1—O2^v	57.36 (12)	O3^iii—Zr2—O4^x	84.31 (19)
O4^iv—Cs1—O2^v	83.86 (12)	O4—Zr2—O4^x	89.50 (18)
O4^v—Cs1—O2^v	44.40 (12)	O3^i—Zr2—O4^xi	84.31 (19)
O4^vi—Cs1—O2^v	132.15 (13)	O3^ii—Zr2—O4^xi	95.4 (2)
O2^iv—Cs1—O2^v	119.30 (3)	O3^iii—Zr2—O4^xi	172.1 (2)
O2^vi—Cs1—O2^v	119.30 (3)	O4—Zr2—O4^xi	89.50 (18)
O1^i—Cs1—P1^vi	94.64 (9)	O4^x—Zr2—O4^xi	89.50 (18)
O1^ii—Cs1—P1^vi	79.70 (9)	O3^i—Zr2—Cs2^xix	115.75 (14)
O1^iii—Cs1—P1^vi	167.70 (9)	O3^ii—Zr2—Cs2^xix	50.30 (14)
O4^iv—Cs1—P1^vi	107.89 (10)	O3^iii—Zr2—Cs2^xix	130.46 (14)
O4^v—Cs1—P1^vi	73.49 (9)	O4—Zr2—Cs2^xix	56.45 (14)
O4^vi—Cs1—P1^vi	25.30 (9)	O4^x—Zr2—Cs2^xix	129.15 (13)
O2^iv—Cs1—P1^vi	109.05 (9)	O4^xi—Zr2—Cs2^xix	57.48 (14)
O2^vi—Cs1—P1^vi	25.24 (9)	O3^i—Zr2—Cs2^xx	50.30 (14)
O2^v—Cs1—P1^vi	116.93 (9)	O3^ii—Zr2—Cs2^xx	130.46 (14)
O1^i—Cs1—P1^iv	79.70 (9)	O3^iii—Zr2—Cs2^xx	115.75 (14)
O1^ii—Cs1—P1^iv	167.70 (10)	O4—Zr2—Cs2^xx	129.15 (13)
O1^iii—Cs1—P1^iv	94.64 (9)	O4^x—Zr2—Cs2^xx	57.48 (14)
O4^iv—Cs1—P1^iv	25.30 (9)	O4^xi—Zr2—Cs2^xx	56.45 (14)
O4^v—Cs1—P1^iv	107.89 (10)	Cs2^xix—Zr2—Cs2^xx	113.363 (8)
O4^vi—Cs1—P1^iv	73.49 (9)	O3^i—Zr2—Cs2^xxi	130.46 (14)
O2^iv—Cs1—P1^iv	25.24 (9)	O3^ii—Zr2—Cs2^xxi	115.75 (14)
O2^vi—Cs1—P1^iv	116.93 (9)	O3^iii—Zr2—Cs2^xxi	50.30 (13)
O2^v—Cs1—P1^iv	109.05 (9)	O4—Zr2—Cs2^xxi	57.48 (14)
P1^vi—Cs1—P1^iv	97.62 (4)	O4^x—Zr2—Cs2^xxi	56.45 (14)
O1^i—Cs1—P1^v	167.70 (9)	O4^xi—Zr2—Cs2^xxi	129.15 (13)
O1^ii—Cs1—P1^v	94.64 (9)	Cs2^xix—Zr2—Cs2^xxi	113.363 (8)
O1^iii—Cs1—P1^v	79.70 (9)	Cs2^xx—Zr2—Cs2^xxi	113.363 (8)
O4^iv—Cs1—P1^v	73.49 (9)	O3^i—Zr2—Cs1^xxi	78.35 (14)
O4^v—Cs1—P1^v	25.30 (9)	O3^ii—Zr2—Cs1^xxi	138.64 (14)
O4^vi—Cs1—P1^v	107.89 (10)	O3^iii—Zr2—Cs1^xxi	49.71 (14)
O2^iv—Cs1—P1^v	116.93 (9)	O4—Zr2—Cs1^xxi	109.28 (14)
O2^vi—Cs1—P1^v	109.05 (9)	O4^x—Zr2—Cs1^xxi	39.75 (13)
O2^v—Cs1—P1^v	25.24 (9)	O4^xi—Zr2—Cs1^xxi	122.66 (14)
P1^vi—Cs1—P1^v	97.62 (4)	Cs2^xix—Zr2—Cs1^xxi	165.034 (16)
P1^iv—Cs1—P1^v	97.62 (4)	Cs2^xx—Zr2—Cs1^xxi	70.923 (13)
O3^iv—Cs2—O3^vi	98.89 (13)	Cs2^xxi—Zr2—Cs1^xxi	53.582 (15)
O3^iv—Cs2—O3^v	98.89 (13)	O3^i—Zr2—Cs1^xx	49.71 (14)
O3^vi—Cs2—O3^v	98.89 (13)	O3^ii—Zr2—Cs1^xx	78.35 (14)
O3^iv—Cs2—O2^vii	99.86 (13)	O3^iii—Zr2—Cs1^xx	138.64 (14)
O3^vi—Cs2—O2^vii	99.25 (14)	O4—Zr2—Cs1^xx	122.66 (14)
O3^v—Cs2—O2^vii	151.46 (14)	O4^x—Zr2—Cs1^xx	109.28 (14)
O3^iv—Cs2—O2^viii	151.46 (14)	O4^xi—Zr2—Cs1^xx	39.75 (13)
O3^vi—Cs2—O2^viii	99.86 (13)	Cs2^xix—Zr2—Cs1^xx	70.923 (13)
O3^v—Cs2—O2^viii	99.25 (14)	Cs2^xx—Zr2—Cs1^xx	53.582 (15)
O2^vii—Cs2—O2^viii	55.92 (15)	Cs2^xxi—Zr2—Cs1^xx	165.034 (16)
O3^iv—Cs2—O2^ix	99.25 (14)	Cs1^xxi—Zr2—Cs1^xx	119.668 (2)
O3^vi—Cs2—O2^ix	151.46 (14)	O3^i—Zr2—Cs1^xix	138.64 (14)
O3^v—Cs2—O2^ix	99.86 (13)	O3^ii—Zr2—Cs1^xix	49.71 (14)
O2^vii—Cs2—O2^ix	55.92 (15)	O3^iii—Zr2—Cs1^xix	78.35 (14)
O2^viii—Cs2—O2^ix	55.92 (15)	O4—Zr2—Cs1^xix	39.75 (13)
O3^iv—Cs2—O4^iv	46.51 (13)	O4^x—Zr2—Cs1^xix	122.66 (14)
O3^vi—Cs2—O4^iv	114.36 (14)	O4^xi—Zr2—Cs1^xix	109.28 (14)
O3^v—Cs2—O4^iv	54.07 (13)	Cs2^xix—Zr2—Cs1^xix	53.582 (15)
O2^vii—Cs2—O4^iv	133.90 (13)	Cs2^xx—Zr2—Cs1^xix	165.034 (16)
O2^viii—Cs2—O4^iv	138.28 (14)	Cs2^xxi—Zr2—Cs1^xix	70.923 (13)
O2^ix—Cs2—O4^iv	94.09 (13)	Cs1^xxi—Zr2—Cs1^xix	119.668 (2)
O3^iv—Cs2—O4^vi	54.07 (13)	Cs1^xx—Zr2—Cs1^xix	119.668 (2)
O3^vi—Cs2—O4^vi	46.51 (13)	O3—P1—O2	109.4 (3)
O3^v—Cs2—O4^vi	114.36 (14)	O3—P1—O4	109.8 (3)
O2^vii—Cs2—O4^vi	94.09 (13)	O2—P1—O4	108.0 (3)
O2^viii—Cs2—O4^vi	133.90 (13)	O3—P1—O1	110.5 (3)
O2^ix—Cs2—O4^vi	138.28 (14)	O2—P1—O1	109.3 (3)
O4^iv—Cs2—O4^vi	87.80 (13)	O4—P1—O1	109.9 (3)
O3^iv—Cs2—O4^v	114.36 (14)	O3—P1—Cs2^xxi	165.6 (2)
O3^vi—Cs2—O4^v	54.07 (13)	O2—P1—Cs2^xxi	60.5 (2)
O3^v—Cs2—O4^v	46.51 (13)	O4—P1—Cs2^xxi	67.1 (2)
O2^vii—Cs2—O4^v	138.28 (14)	O1—P1—Cs2^xxi	83.33 (19)
O2^viii—Cs2—O4^v	94.09 (13)	O3—P1—Cs1^xix	78.5 (2)
O2^ix—Cs2—O4^v	133.90 (13)	O2—P1—Cs1^xix	67.1 (2)
O4^iv—Cs2—O4^v	87.80 (13)	O4—P1—Cs1^xix	64.97 (19)
O4^vi—Cs2—O4^v	87.80 (13)	O1—P1—Cs1^xix	171.0 (2)
O3^iv—Cs2—O4^vii	59.71 (13)	Cs2^xxi—P1—Cs1^xix	87.78 (4)
O3^vi—Cs2—O4^vii	85.57 (13)	O3—P1—Cs2^xix	50.7 (2)
O3^v—Cs2—O4^vii	158.60 (13)	O2—P1—Cs2^xix	129.6 (2)
O2^vii—Cs2—O4^vii	45.19 (13)	O4—P1—Cs2^xix	59.6 (2)
O2^viii—Cs2—O4^vii	100.58 (13)	O1—P1—Cs2^xix	120.9 (2)
O2^ix—Cs2—O4^vii	84.78 (13)	Cs2^xxi—P1—Cs2^xix	126.09 (4)
O4^iv—Cs2—O4^vii	104.985 (15)	Cs1^xix—P1—Cs2^xix	63.77 (3)
O4^vi—Cs2—O4^vii	54.78 (18)	O3—P1—Cs1^xvi	103.2 (2)
O4^v—Cs2—O4^vii	138.97 (9)	O2—P1—Cs1^xvi	67.3 (2)
O3^iv—Cs2—O4^viii	158.60 (13)	O4—P1—Cs1^xvi	145.9 (2)
O3^vi—Cs2—O4^viii	59.71 (13)	O1—P1—Cs1^xvi	48.3 (2)
O3^v—Cs2—O4^viii	85.57 (13)	Cs2^xxi—P1—Cs1^xvi	82.82 (3)
O2^vii—Cs2—O4^viii	84.78 (13)	Cs1^xix—P1—Cs1^xvi	131.95 (4)
O2^viii—Cs2—O4^viii	45.19 (13)	Cs2^xix—P1—Cs1^xvi	150.25 (5)
O2^ix—Cs2—O4^viii	100.58 (13)	P1—O1—Zr1	138.9 (3)
O4^iv—Cs2—O4^viii	138.97 (9)	P1—O1—Cs1^xvi	110.0 (3)
O4^vi—Cs2—O4^viii	104.985 (15)	Zr1—O1—Cs1^xvi	100.63 (17)
O4^v—Cs2—O4^viii	54.78 (18)	P1—O1—Cs2^xxi	72.45 (19)
O4^vii—Cs2—O4^viii	114.31 (7)	Zr1—O1—Cs2^xxi	133.8 (2)
O3^iv—Cs2—O4^ix	85.57 (13)	Cs1^xvi—O1—Cs2^xxi	92.62 (12)
O3^vi—Cs2—O4^ix	158.60 (13)	P1—O2—Dy1^xxii	171.6 (3)
O3^v—Cs2—O4^ix	59.71 (13)	P1—O2—Zr1^xxii	171.6 (3)
O2^vii—Cs2—O4^ix	100.58 (13)	P1—O2—Cs2^xxi	94.3 (2)
O2^viii—Cs2—O4^ix	84.78 (13)	Dy1^xxii—O2—Cs2^xxi	93.33 (17)
O2^ix—Cs2—O4^ix	45.19 (13)	Zr1^xxii—O2—Cs2^xxi	93.33 (17)
O4^iv—Cs2—O4^ix	54.78 (18)	P1—O2—Cs1^xix	87.7 (2)
O4^vi—Cs2—O4^ix	138.97 (9)	Dy1^xxii—O2—Cs1^xix	94.52 (18)
O4^v—Cs2—O4^ix	104.985 (15)	Zr1^xxii—O2—Cs1^xix	94.52 (18)
O4^vii—Cs2—O4^ix	114.31 (7)	Cs2^xxi—O2—Cs1^xix	101.10 (14)
O4^viii—Cs2—O4^ix	114.31 (7)	P1—O2—Cs1^xvi	89.7 (2)
O1^x—Zr1—O1	90.2 (2)	Dy1^xxii—O2—Cs1^xvi	85.98 (16)
O1^x—Zr1—O1^xi	90.2 (2)	Zr1^xxii—O2—Cs1^xvi	85.98 (16)
O1—Zr1—O1^xi	90.2 (2)	Cs2^xxi—O2—Cs1^xvi	94.63 (14)
O1^x—Zr1—O2^xii	95.3 (2)	Cs1^xix—O2—Cs1^xvi	164.19 (17)
O1—Zr1—O2^xii	173.4 (2)	P1—O3—Dy2^xvi	155.0 (3)
O1^xi—Zr1—O2^xii	86.12 (19)	P1—O3—Zr2^xvi	155.0 (3)
O1^x—Zr1—O2^xiii	173.4 (2)	P1—O3—Cs2^xix	106.5 (3)
O1—Zr1—O2^xiii	86.12 (19)	Dy2^xvi—O3—Cs2^xix	97.01 (17)
O1^xi—Zr1—O2^xiii	95.3 (2)	Zr2^xvi—O3—Cs2^xix	97.01 (17)
O2^xii—Zr1—O2^xiii	88.8 (2)	P1—O3—Cs1^xix	77.1 (2)
O1^x—Zr1—O2^xiv	86.12 (19)	Dy2^xvi—O3—Cs1^xix	103.46 (18)
O1—Zr1—O2^xiv	95.3 (2)	Zr2^xvi—O3—Cs1^xix	103.46 (18)
O1^xi—Zr1—O2^xiv	173.4 (2)	Cs2^xix—O3—Cs1^xix	71.01 (11)
O2^xii—Zr1—O2^xiv	88.8 (2)	P1—O4—Zr2	155.0 (3)
O2^xiii—Zr1—O2^xiv	88.8 (2)	P1—O4—Cs1^xix	89.7 (2)
O1^x—Zr1—Cs2^xv	125.13 (14)	Zr2—O4—Cs1^xix	115.25 (17)
O1—Zr1—Cs2^xv	125.13 (14)	P1—O4—Cs2^xix	96.6 (2)
O1^xi—Zr1—Cs2^xv	125.13 (14)	Zr2—O4—Cs2^xix	90.33 (16)
O2^xii—Zr1—Cs2^xv	53.89 (14)	Cs1^xix—O4—Cs2^xix	73.21 (11)
O2^xiii—Zr1—Cs2^xv	53.89 (14)	P1—O4—Cs2^xxi	87.6 (2)
O2^xiv—Zr1—Cs2^xv	53.89 (14)	Zr2—O4—Cs2^xxi	89.30 (16)
O1^x—Zr1—Cs1^xvi	110.58 (13)	Cs1^xix—O4—Cs2^xxi	98.64 (14)
O1—Zr1—Cs1^xvi	49.07 (14)	Cs2^xix—O4—Cs2^xxi	170.76 (17)

Symmetry codes: (i) −z+1/2, −x+1, y+1/2; (ii) y+1/2, −z+1/2, −x+1; (iii) −x+1, y+1/2, −z+1/2; (iv) z+1/2, −x+3/2, −y+1; (v) −x+3/2, −y+1, z+1/2; (vi) −y+1, z+1/2, −x+3/2; (vii) −z+1, x+1/2, −y+3/2; (viii) −y+3/2, −z+1, x+1/2; (ix) x+1/2, −y+3/2, −z+1; (x) z, x, y; (xi) y, z, x; (xii) −z, x−1/2, −y+1/2; (xiii) −y+1/2, −z, x−1/2; (xiv) x−1/2, −y+1/2, −z; (xv) x−1, y−1, z−1; (xvi) −x+1, y−1/2, −z+1/2; (xvii) x−1/2, −y+1/2, −z+1; (xviii) −x+1/2, −y+1, z−1/2; (xix) −x+3/2, −y+1, z−1/2; (xx) −x+1, y−1/2, −z+3/2; (xxi) x−1/2, −y+3/2, −z+1; (xxii) x+1/2, −y+1/2, −z.

(CsHoZrP)

Crystal data

Ho0.745O12P3Zr1.255·0.995(Cs)·0.75(Cs)	Dx = 4.407 Mg m^−3
Mr = 754.40	Mo Kα radiation, λ = 0.71073 Å
Cubic, P213	Cell parameters from 4066 reflections
Hall symbol: P 2ac 2ab 3	θ = 2.8–29.9°
a = 10.4372 (1) Å	µ = 12.29 mm^−1
V = 1136.98 (2) Å^3	T = 293 K
Z = 4	Tetrahedron, pale yellow
F(000) = 1348.7	0.12 × 0.1 × 0.09 mm

Data collection

XCalibur-3 diffractometer	1108 independent reflections
Radiation source: fine focus sealed tube	1043 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.032
ϕ and ω scans	θmax = 29.9°, θmin = 2.8°
Absorption correction: multi-scan [c.f. r.h. blessing, acta cryst. (1995), a51, 33-38]	h = −14→10
Tmin = 0.319, Tmax = 0.403	k = −14→10
4066 measured reflections	l = −11→14

Refinement

Refinement on F^2	Secondary atom site location: difference Fourier map
Least-squares matrix: full	w = 1/[σ^2(Fo^2) + (0.0106P)^2 + 3.0354P] where P = (Fo^2 + 2Fc^2)/3
R[F^2 > 2σ(F^2)] = 0.024	(Δ/σ)max = 0.001
wR(F^2) = 0.043	Δρmax = 0.75 e Å^−3
S = 1.21	Δρmin = −0.68 e Å^−3
1108 reflections	Extinction correction: SHELXL, Fc^*=kFc[1+0.001xFc^2λ^3/sin(2θ)]^-1/4
65 parameters	Extinction coefficient: 0.00062 (15)
3 restraints	Absolute structure: Flack H D (1983), Acta Cryst. A39, 876-881
Primary atom site location: structure-invariant direct methods	Absolute structure parameter: 0.00 (3)

Special details

Geometry. All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell e.s.d.'s are taken into account individually in the estimation of e.s.d.'s in distances, angles and torsion angles; correlations between e.s.d.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s. planes.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq	Occ. (<1)
Cs1	0.71176 (4)	0.71176 (4)	0.71176 (4)	0.01936 (19)	0.995 (3)
Cs2	0.92881 (4)	0.92881 (4)	0.92881 (4)	0.0129 (2)	0.751 (3)
Zr1	0.14425 (4)	0.14425 (4)	0.14425 (4)	0.00823 (16)	0.7392 (9)
Zr2	0.41442 (3)	0.41442 (3)	0.41442 (3)	0.00815 (13)	0.515 (3)
Ho1	0.14425 (4)	0.14425 (4)	0.14425 (4)	0.00823 (16)	0.2607 (9)
Ho2	0.41442 (3)	0.41442 (3)	0.41442 (3)	0.00815 (13)	0.485 (3)
P1	0.45876 (13)	0.23152 (14)	0.12358 (13)	0.0090 (3)
O1	0.3164 (4)	0.2313 (4)	0.0849 (4)	0.0177 (8)
O2	0.5371 (4)	0.2951 (4)	0.0166 (4)	0.0190 (8)
O3	0.5070 (4)	0.0947 (4)	0.1444 (4)	0.0184 (8)
O4	0.4772 (4)	0.3106 (4)	0.2469 (4)	0.0185 (10)

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Cs1	0.01936 (19)	0.01936 (19)	0.01936 (19)	0.00187 (15)	0.00187 (15)	0.00187 (15)
Cs2	0.0129 (2)	0.0129 (2)	0.0129 (2)	−0.00114 (16)	−0.00114 (16)	−0.00114 (16)
Zr1	0.00823 (16)	0.00823 (16)	0.00823 (16)	0.00081 (14)	0.00081 (14)	0.00081 (14)
Zr2	0.00815 (13)	0.00815 (13)	0.00815 (13)	−0.00063 (12)	−0.00063 (12)	−0.00063 (12)
Ho1	0.00823 (16)	0.00823 (16)	0.00823 (16)	0.00081 (14)	0.00081 (14)	0.00081 (14)
Ho2	0.00815 (13)	0.00815 (13)	0.00815 (13)	−0.00063 (12)	−0.00063 (12)	−0.00063 (12)
P1	0.0085 (6)	0.0110 (6)	0.0074 (6)	−0.0007 (5)	0.0011 (5)	0.0000 (5)
O1	0.014 (2)	0.023 (2)	0.016 (2)	−0.0005 (15)	−0.0058 (16)	−0.0010 (18)
O2	0.024 (2)	0.018 (2)	0.016 (2)	−0.0018 (17)	0.0103 (17)	0.0015 (17)
O3	0.019 (2)	0.016 (2)	0.020 (2)	0.0042 (17)	0.0001 (17)	0.0045 (17)
O4	0.018 (2)	0.024 (2)	0.0133 (19)	−0.0036 (17)	0.0012 (16)	−0.0039 (16)

Geometric parameters (Å, º)

Cs1—O1^i	3.117 (4)	Zr2—O3^iii	2.143 (4)
Cs1—O1^ii	3.117 (4)	Zr2—O3^ii	2.143 (4)
Cs1—O1^iii	3.117 (4)	Zr2—O3^i	2.143 (4)
Cs1—O4^iv	3.275 (4)	Zr2—O4^xi	2.159 (4)
Cs1—O4^v	3.275 (4)	Zr2—O4^x	2.159 (4)
Cs1—O4^vi	3.275 (4)	Zr2—O4	2.159 (4)
Cs1—O2^iv	3.320 (4)	Zr2—Cs2^xix	3.9412 (3)
Cs1—O2^v	3.320 (4)	Zr2—Cs2^xx	3.9412 (3)
Cs1—O2^vi	3.320 (5)	Zr2—Cs2^xxi	3.9412 (3)
Cs1—P1^iv	3.6087 (14)	Zr2—Cs1^xxi	4.6294 (4)
Cs1—P1^v	3.6087 (14)	Zr2—Cs1^xix	4.6294 (4)
Cs1—P1^vi	3.6087 (14)	Zr2—Cs1^xx	4.6294 (4)
Cs2—O3^iv	3.053 (4)	P1—O3	1.529 (4)
Cs2—O3^v	3.053 (4)	P1—O2	1.535 (4)
Cs2—O3^vi	3.053 (4)	P1—O1	1.540 (4)
Cs2—O2^vii	3.147 (4)	P1—O4	1.541 (4)
Cs2—O2^viii	3.147 (4)	P1—Cs2^xxi	3.6008 (15)
Cs2—O2^ix	3.147 (4)	P1—Cs1^xix	3.6087 (14)
Cs2—O4^iv	3.288 (4)	P1—Cs2^xix	3.7849 (14)
Cs2—O4^v	3.288 (4)	P1—Cs1^xvii	3.9320 (14)
Cs2—O4^vi	3.288 (4)	O1—Cs1^xvii	3.117 (4)
Cs2—O4^vii	3.319 (4)	O1—Cs2^xxi	3.740 (4)
Cs2—O4^viii	3.319 (4)	O2—Ho1^xxii	2.114 (4)
Cs2—O4^ix	3.319 (4)	O2—Zr1^xxii	2.114 (4)
Zr1—O1^x	2.106 (4)	O2—Cs2^xxi	3.147 (4)
Zr1—O1	2.106 (4)	O2—Cs1^xix	3.320 (4)
Zr1—O1^xi	2.106 (4)	O2—Cs1^xvii	3.631 (4)
Zr1—O2^xii	2.114 (4)	O3—Ho2^xvii	2.143 (4)
Zr1—O2^xiii	2.114 (4)	O3—Zr2^xvii	2.143 (4)
Zr1—O2^xiv	2.114 (4)	O3—Cs2^xix	3.053 (4)
Zr1—Cs2^xv	3.8948 (10)	O3—Cs1^xix	3.632 (4)
Zr1—Cs1^xvi	4.0696 (3)	O4—Cs1^xix	3.275 (4)
Zr1—Cs1^xvii	4.0696 (3)	O4—Cs2^xix	3.288 (4)
Zr1—Cs1^xviii	4.0696 (3)	O4—Cs2^xxi	3.319 (4)
O1^i—Cs1—O1^ii	88.71 (11)	O1^xi—Zr1—Cs1^xvi	110.77 (11)
O1^i—Cs1—O1^iii	88.71 (11)	O2^xii—Zr1—Cs1^xvi	62.87 (12)
O1^ii—Cs1—O1^iii	88.71 (11)	O2^xiii—Zr1—Cs1^xvi	54.44 (12)
O1^i—Cs1—O4^iv	166.07 (10)	O2^xiv—Zr1—Cs1^xvi	131.15 (12)
O1^ii—Cs1—O4^iv	82.82 (11)	Cs2^xv—Zr1—Cs1^xvi	77.644 (10)
O1^iii—Cs1—O4^iv	102.07 (10)	O1^x—Zr1—Cs1^xvii	110.77 (11)
O1^i—Cs1—O4^v	102.07 (10)	O1—Zr1—Cs1^xvii	48.84 (11)
O1^ii—Cs1—O4^v	166.07 (10)	O1^xi—Zr1—Cs1^xvii	132.10 (11)
O1^iii—Cs1—O4^v	82.82 (11)	O2^xii—Zr1—Cs1^xvii	54.44 (12)
O4^iv—Cs1—O4^v	88.15 (11)	O2^xiii—Zr1—Cs1^xvii	131.15 (12)
O1^i—Cs1—O4^vi	82.82 (11)	O2^xiv—Zr1—Cs1^xvii	62.87 (12)
O1^ii—Cs1—O4^vi	102.07 (10)	Cs2^xv—Zr1—Cs1^xvii	77.644 (10)
O1^iii—Cs1—O4^vi	166.07 (10)	Cs1^xvi—Zr1—Cs1^xvii	115.551 (7)
O4^iv—Cs1—O4^vi	88.15 (11)	O1^x—Zr1—Cs1^xviii	132.10 (11)
O4^v—Cs1—O4^vi	88.15 (11)	O1—Zr1—Cs1^xviii	110.77 (11)
O1^i—Cs1—O2^iv	145.31 (10)	O1^xi—Zr1—Cs1^xviii	48.84 (11)
O1^ii—Cs1—O2^iv	82.48 (10)	O2^xii—Zr1—Cs1^xviii	131.15 (12)
O1^iii—Cs1—O2^iv	57.75 (10)	O2^xiii—Zr1—Cs1^xviii	62.87 (12)
O4^iv—Cs1—O2^iv	44.32 (10)	O2^xiv—Zr1—Cs1^xviii	54.44 (12)
O4^v—Cs1—O2^iv	83.65 (10)	Cs2^xv—Zr1—Cs1^xviii	77.644 (10)
O4^vi—Cs1—O2^iv	131.81 (10)	Cs1^xvi—Zr1—Cs1^xviii	115.551 (7)
O1^i—Cs1—O2^v	57.75 (10)	Cs1^xvii—Zr1—Cs1^xviii	115.551 (7)
O1^ii—Cs1—O2^v	145.31 (10)	O3^iii—Zr2—O3^ii	91.43 (16)
O1^iii—Cs1—O2^v	82.48 (10)	O3^iii—Zr2—O3^i	91.43 (16)
O4^iv—Cs1—O2^v	131.81 (10)	O3^ii—Zr2—O3^i	91.43 (16)
O4^v—Cs1—O2^v	44.32 (10)	O3^iii—Zr2—O4^xi	84.24 (15)
O4^vi—Cs1—O2^v	83.65 (10)	O3^ii—Zr2—O4^xi	172.07 (16)
O2^iv—Cs1—O2^v	119.21 (2)	O3^i—Zr2—O4^xi	95.31 (16)
O1^i—Cs1—O2^vi	82.48 (10)	O3^iii—Zr2—O4^x	95.31 (16)
O1^ii—Cs1—O2^vi	57.75 (10)	O3^ii—Zr2—O4^x	84.24 (15)
O1^iii—Cs1—O2^vi	145.31 (10)	O3^i—Zr2—O4^x	172.07 (16)
O4^iv—Cs1—O2^vi	83.65 (10)	O4^xi—Zr2—O4^x	89.53 (15)
O4^v—Cs1—O2^vi	131.81 (10)	O3^iii—Zr2—O4	172.07 (16)
O4^vi—Cs1—O2^vi	44.32 (10)	O3^ii—Zr2—O4	95.31 (16)
O2^iv—Cs1—O2^vi	119.21 (2)	O3^i—Zr2—O4	84.24 (15)
O2^v—Cs1—O2^vi	119.21 (2)	O4^xi—Zr2—O4	89.53 (15)
O1^i—Cs1—P1^iv	168.17 (8)	O4^x—Zr2—O4	89.53 (15)
O1^ii—Cs1—P1^iv	94.40 (8)	O3^iii—Zr2—Cs2^xix	115.68 (11)
O1^iii—Cs1—P1^iv	79.96 (8)	O3^ii—Zr2—Cs2^xix	130.56 (11)
O4^iv—Cs1—P1^iv	25.27 (7)	O3^i—Zr2—Cs2^xix	50.24 (12)
O4^v—Cs1—P1^iv	73.30 (8)	O4^xi—Zr2—Cs2^xix	57.36 (12)
O4^vi—Cs1—P1^iv	107.60 (8)	O4^x—Zr2—Cs2^xix	129.15 (10)
O2^iv—Cs1—P1^iv	25.15 (7)	O4—Zr2—Cs2^xix	56.54 (12)
O2^v—Cs1—P1^iv	116.71 (7)	O3^iii—Zr2—Cs2^xx	50.24 (12)
O2^vi—Cs1—P1^iv	108.82 (8)	O3^ii—Zr2—Cs2^xx	115.68 (11)
O1^i—Cs1—P1^v	79.96 (8)	O3^i—Zr2—Cs2^xx	130.56 (11)
O1^ii—Cs1—P1^v	168.17 (8)	O4^xi—Zr2—Cs2^xx	56.54 (12)
O1^iii—Cs1—P1^v	94.40 (8)	O4^x—Zr2—Cs2^xx	57.36 (12)
O4^iv—Cs1—P1^v	107.60 (8)	O4—Zr2—Cs2^xx	129.15 (11)
O4^v—Cs1—P1^v	25.27 (7)	Cs2^xix—Zr2—Cs2^xx	113.340 (7)
O4^vi—Cs1—P1^v	73.30 (8)	O3^iii—Zr2—Cs2^xxi	130.56 (11)
O2^iv—Cs1—P1^v	108.82 (8)	O3^ii—Zr2—Cs2^xxi	50.24 (12)
O2^v—Cs1—P1^v	25.15 (7)	O3^i—Zr2—Cs2^xxi	115.68 (11)
O2^vi—Cs1—P1^v	116.71 (7)	O4^xi—Zr2—Cs2^xxi	129.15 (10)
P1^iv—Cs1—P1^v	97.38 (3)	O4^x—Zr2—Cs2^xxi	56.54 (12)
O1^i—Cs1—P1^vi	94.40 (8)	O4—Zr2—Cs2^xxi	57.36 (12)
O1^ii—Cs1—P1^vi	79.96 (8)	Cs2^xix—Zr2—Cs2^xxi	113.340 (7)
O1^iii—Cs1—P1^vi	168.17 (8)	Cs2^xx—Zr2—Cs2^xxi	113.340 (7)
O4^iv—Cs1—P1^vi	73.30 (8)	O3^iii—Zr2—Cs1^xxi	78.25 (11)
O4^v—Cs1—P1^vi	107.60 (8)	O3^ii—Zr2—Cs1^xxi	49.70 (11)
O4^vi—Cs1—P1^vi	25.27 (7)	O3^i—Zr2—Cs1^xxi	138.73 (12)
O2^iv—Cs1—P1^vi	116.71 (7)	O4^xi—Zr2—Cs1^xxi	122.66 (12)
O2^v—Cs1—P1^vi	108.82 (8)	O4^x—Zr2—Cs1^xxi	39.76 (10)
O2^vi—Cs1—P1^vi	25.15 (7)	O4—Zr2—Cs1^xxi	109.34 (12)
P1^iv—Cs1—P1^vi	97.38 (3)	Cs2^xix—Zr2—Cs1^xxi	165.148 (13)
P1^v—Cs1—P1^vi	97.38 (3)	Cs2^xx—Zr2—Cs1^xxi	70.773 (11)
O3^iv—Cs2—O3^v	98.79 (10)	Cs2^xxi—Zr2—Cs1^xxi	53.767 (13)
O3^iv—Cs2—O3^vi	98.79 (10)	O3^iii—Zr2—Cs1^xix	138.73 (12)
O3^v—Cs2—O3^vi	98.79 (10)	O3^ii—Zr2—Cs1^xix	78.25 (11)
O3^iv—Cs2—O2^vii	99.37 (11)	O3^i—Zr2—Cs1^xix	49.70 (11)
O3^v—Cs2—O2^vii	151.57 (11)	O4^xi—Zr2—Cs1^xix	109.34 (12)
O3^vi—Cs2—O2^vii	99.84 (11)	O4^x—Zr2—Cs1^xix	122.66 (12)
O3^iv—Cs2—O2^viii	99.84 (11)	O4—Zr2—Cs1^xix	39.76 (10)
O3^v—Cs2—O2^viii	99.37 (11)	Cs2^xix—Zr2—Cs1^xix	53.767 (13)
O3^vi—Cs2—O2^viii	151.57 (11)	Cs2^xx—Zr2—Cs1^xix	165.148 (13)
O2^vii—Cs2—O2^viii	55.98 (12)	Cs2^xxi—Zr2—Cs1^xix	70.773 (11)
O3^iv—Cs2—O2^ix	151.57 (11)	Cs1^xxi—Zr2—Cs1^xix	119.6600 (10)
O3^v—Cs2—O2^ix	99.84 (11)	O3^iii—Zr2—Cs1^xx	49.70 (11)
O3^vi—Cs2—O2^ix	99.37 (11)	O3^ii—Zr2—Cs1^xx	138.73 (12)
O2^vii—Cs2—O2^ix	55.98 (12)	O3^i—Zr2—Cs1^xx	78.25 (11)
O2^viii—Cs2—O2^ix	55.98 (12)	O4^xi—Zr2—Cs1^xx	39.76 (10)
O3^iv—Cs2—O4^iv	46.51 (11)	O4^x—Zr2—Cs1^xx	109.34 (12)
O3^v—Cs2—O4^iv	114.22 (11)	O4—Zr2—Cs1^xx	122.66 (12)
O3^vi—Cs2—O4^iv	53.98 (11)	Cs2^xix—Zr2—Cs1^xx	70.773 (11)
O2^vii—Cs2—O4^iv	94.12 (10)	Cs2^xx—Zr2—Cs1^xx	53.767 (13)
O2^viii—Cs2—O4^iv	133.88 (11)	Cs2^xxi—Zr2—Cs1^xx	165.148 (13)
O2^ix—Cs2—O4^iv	138.40 (11)	Cs1^xxi—Zr2—Cs1^xx	119.6600 (10)
O3^iv—Cs2—O4^v	53.98 (11)	Cs1^xix—Zr2—Cs1^xx	119.6600 (10)
O3^v—Cs2—O4^v	46.51 (11)	O3—P1—O2	109.4 (2)
O3^vi—Cs2—O4^v	114.22 (11)	O3—P1—O1	110.7 (2)
O2^vii—Cs2—O4^v	138.40 (11)	O2—P1—O1	108.9 (2)
O2^viii—Cs2—O4^v	94.12 (10)	O3—P1—O4	109.9 (2)
O2^ix—Cs2—O4^v	133.88 (11)	O2—P1—O4	108.0 (2)
O4^iv—Cs2—O4^v	87.71 (10)	O1—P1—O4	109.9 (2)
O3^iv—Cs2—O4^vi	114.22 (11)	O3—P1—Cs2^xxi	165.77 (17)
O3^v—Cs2—O4^vi	53.98 (10)	O2—P1—Cs2^xxi	60.66 (16)
O3^vi—Cs2—O4^vi	46.51 (11)	O1—P1—Cs2^xxi	82.99 (16)
O2^vii—Cs2—O4^vi	133.88 (11)	O4—P1—Cs2^xxi	67.06 (17)
O2^viii—Cs2—O4^vi	138.40 (11)	O3—P1—Cs1^xix	78.66 (16)
O2^ix—Cs2—O4^vi	94.12 (10)	O2—P1—Cs1^xix	66.85 (17)
O4^iv—Cs2—O4^vi	87.71 (10)	O1—P1—Cs1^xix	170.65 (17)
O4^v—Cs2—O4^vi	87.71 (10)	O4—P1—Cs1^xix	65.16 (16)
O3^iv—Cs2—O4^vii	85.62 (10)	Cs2^xxi—P1—Cs1^xix	87.70 (3)
O3^v—Cs2—O4^vii	158.49 (11)	O3—P1—Cs2^xix	50.64 (17)
O3^vi—Cs2—O4^vii	59.70 (11)	O2—P1—Cs2^xix	129.66 (18)
O2^vii—Cs2—O4^vii	45.17 (11)	O1—P1—Cs2^xix	121.27 (17)
O2^viii—Cs2—O4^vii	100.59 (10)	O4—P1—Cs2^xix	59.68 (17)
O2^ix—Cs2—O4^vii	84.88 (11)	Cs2^xxi—P1—Cs2^xix	126.16 (4)
O4^iv—Cs2—O4^vii	54.81 (14)	Cs1^xix—P1—Cs2^xix	64.05 (3)
O4^v—Cs2—O4^vii	138.92 (8)	O3—P1—Cs1^xvii	103.08 (17)
O4^vi—Cs2—O4^vii	104.969 (12)	O2—P1—Cs1^xvii	67.44 (17)
O3^iv—Cs2—O4^viii	59.70 (11)	O1—P1—Cs1^xvii	47.91 (16)
O3^v—Cs2—O4^viii	85.62 (10)	O4—P1—Cs1^xvii	145.90 (17)
O3^vi—Cs2—O4^viii	158.49 (11)	Cs2^xxi—P1—Cs1^xvii	82.94 (3)
O2^vii—Cs2—O4^viii	84.88 (11)	Cs1^xix—P1—Cs1^xvii	131.83 (4)
O2^viii—Cs2—O4^viii	45.17 (11)	Cs2^xix—P1—Cs1^xvii	150.04 (4)
O2^ix—Cs2—O4^viii	100.59 (10)	P1—O1—Zr1	138.3 (3)
O4^iv—Cs2—O4^viii	104.969 (12)	P1—O1—Cs1^xvii	110.6 (2)
O4^v—Cs2—O4^viii	54.81 (14)	Zr1—O1—Cs1^xvii	100.58 (14)
O4^vi—Cs2—O4^viii	138.92 (8)	P1—O1—Cs2^xxi	72.88 (16)
O4^vii—Cs2—O4^viii	114.33 (6)	Zr1—O1—Cs2^xxi	133.47 (16)
O3^iv—Cs2—O4^ix	158.49 (11)	Cs1^xvii—O1—Cs2^xxi	93.07 (10)
O3^v—Cs2—O4^ix	59.70 (11)	P1—O2—Ho1^xxii	171.4 (3)
O3^vi—Cs2—O4^ix	85.62 (10)	P1—O2—Zr1^xxii	171.4 (3)
O2^vii—Cs2—O4^ix	100.59 (10)	P1—O2—Cs2^xxi	94.19 (18)
O2^viii—Cs2—O4^ix	84.88 (11)	Ho1^xxii—O2—Cs2^xxi	93.42 (15)
O2^ix—Cs2—O4^ix	45.17 (11)	Zr1^xxii—O2—Cs2^xxi	93.42 (15)
O4^iv—Cs2—O4^ix	138.92 (8)	P1—O2—Cs1^xix	88.00 (19)
O4^v—Cs2—O4^ix	104.969 (12)	Ho1^xxii—O2—Cs1^xix	94.36 (14)
O4^vi—Cs2—O4^ix	54.81 (14)	Zr1^xxii—O2—Cs1^xix	94.36 (14)
O4^vii—Cs2—O4^ix	114.33 (6)	Cs2^xxi—O2—Cs1^xix	101.09 (12)
O4^viii—Cs2—O4^ix	114.33 (6)	P1—O2—Cs1^xvii	89.58 (18)
O1^x—Zr1—O1	90.57 (16)	Ho1^xxii—O2—Cs1^xvii	85.91 (13)
O1^x—Zr1—O1^xi	90.57 (16)	Zr1^xxii—O2—Cs1^xvii	85.91 (13)
O1—Zr1—O1^xi	90.57 (16)	Cs2^xxi—O2—Cs1^xvii	94.66 (11)
O1^x—Zr1—O2^xii	86.08 (15)	Cs1^xix—O2—Cs1^xvii	164.20 (14)
O1—Zr1—O2^xii	95.08 (16)	P1—O3—Ho2^xvii	154.9 (3)
O1^xi—Zr1—O2^xii	173.46 (16)	P1—O3—Zr2^xvii	154.9 (3)
O1^x—Zr1—O2^xiii	95.08 (16)	P1—O3—Cs2^xix	106.6 (2)
O1—Zr1—O2^xiii	173.46 (16)	Ho2^xvii—O3—Cs2^xix	97.11 (14)
O1^xi—Zr1—O2^xiii	86.08 (15)	Zr2^xvii—O3—Cs2^xix	97.11 (14)
O2^xii—Zr1—O2^xiii	88.62 (17)	P1—O3—Cs1^xix	76.96 (16)
O1^x—Zr1—O2^xiv	173.46 (16)	Ho2^xvii—O3—Cs1^xix	103.56 (14)
O1—Zr1—O2^xiv	86.08 (15)	Zr2^xvii—O3—Cs1^xix	103.56 (14)
O1^xi—Zr1—O2^xiv	95.08 (16)	Cs2^xix—O3—Cs1^xix	71.28 (9)
O2^xii—Zr1—O2^xiv	88.62 (17)	P1—O4—Zr2	155.1 (3)
O2^xiii—Zr1—O2^xiv	88.62 (17)	P1—O4—Cs1^xix	89.57 (18)
O1^x—Zr1—Cs2^xv	124.86 (11)	Zr2—O4—Cs1^xix	115.30 (15)
O1—Zr1—Cs2^xv	124.86 (11)	P1—O4—Cs2^xix	96.46 (19)
O1^xi—Zr1—Cs2^xv	124.86 (11)	Zr2—O4—Cs2^xix	90.24 (14)
O2^xii—Zr1—Cs2^xv	53.77 (12)	Cs1^xix—O4—Cs2^xix	73.43 (9)
O2^xiii—Zr1—Cs2^xv	53.77 (12)	P1—O4—Cs2^xxi	87.63 (18)
O2^xiv—Zr1—Cs2^xv	53.77 (12)	Zr2—O4—Cs2^xxi	89.42 (14)
O1^x—Zr1—Cs1^xvi	48.84 (11)	Cs1^xix—O4—Cs2^xxi	98.49 (11)
O1—Zr1—Cs1^xvi	132.10 (11)	Cs2^xix—O4—Cs2^xxi	170.84 (14)

Symmetry codes: (i) y+1/2, −z+1/2, −x+1; (ii) −x+1, y+1/2, −z+1/2; (iii) −z+1/2, −x+1, y+1/2; (iv) z+1/2, −x+3/2, −y+1; (v) −y+1, z+1/2, −x+3/2; (vi) −x+3/2, −y+1, z+1/2; (vii) x+1/2, −y+3/2, −z+1; (viii) −z+1, x+1/2, −y+3/2; (ix) −y+3/2, −z+1, x+1/2; (x) z, x, y; (xi) y, z, x; (xii) x−1/2, −y+1/2, −z; (xiii) −z, x−1/2, −y+1/2; (xiv) −y+1/2, −z, x−1/2; (xv) x−1, y−1, z−1; (xvi) −x+1/2, −y+1, z−1/2; (xvii) −x+1, y−1/2, −z+1/2; (xviii) x−1/2, −y+1/2, −z+1; (xix) −x+3/2, −y+1, z−1/2; (xx) −x+1, y−1/2, −z+3/2; (xxi) x−1/2, −y+3/2, −z+1; (xxii) x+1/2, −y+1/2, −z.

(CsErZrP)

Crystal data

Er0.775O12P3Zr1.225·1(Cs)·0.775(Cs)	Dx = 4.482 Mg m^−3
Mr = 762.12	Mo Kα radiation, λ = 0.71073 Å
Cubic, P213	Cell parameters from 5508 reflections
Hall symbol: P 2ac 2ab 3	θ = 3.4–30.0°
a = 10.4142 (2) Å	µ = 12.97 mm^−1
V = 1129.48 (4) Å^3	T = 293 K
Z = 4	Tetrahedron, rose
F(000) = 1361.2	0.08 × 0.07 × 0.05 mm

Data collection

XCalibur-3 diffractometer	1108 independent reflections
Radiation source: fine focus sealed tube	1065 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.038
ϕ and ω scans	θmax = 30.0°, θmin = 3.4°
Absorption correction: multi-scan [c.f. r.h. blessing, acta cryst. (1995), a51, 33-38]	h = −11→13
Tmin = 0.429, Tmax = 0.569	k = −14→14
5508 measured reflections	l = −14→13

Refinement

Refinement on F^2	Primary atom site location: structure-invariant direct methods
Least-squares matrix: full	Secondary atom site location: difference Fourier map
R[F^2 > 2σ(F^2)] = 0.026	w = 1/[σ^2(Fo^2) + (0.P)^2 + 5.3017P] where P = (Fo^2 + 2Fc^2)/3
wR(F^2) = 0.042	(Δ/σ)max = 0.006
S = 1.29	Δρmax = 0.88 e Å^−3
1108 reflections	Δρmin = −0.96 e Å^−3
64 parameters	Absolute structure: Flack H D (1983), Acta Cryst. A39, 876-881
3 restraints	Absolute structure parameter: 0.05 (3)

Special details

Geometry. All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell e.s.d.'s are taken into account individually in the estimation of e.s.d.'s in distances, angles and torsion angles; correlations between e.s.d.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s. planes.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq	Occ. (<1)
Cs1	0.71172 (4)	0.71172 (4)	0.71172 (4)	0.01797 (18)	1.004 (3)
Cs2	0.92885 (4)	0.92885 (4)	0.92885 (4)	0.0119 (2)	0.771 (3)
Zr1	0.14409 (4)	0.14409 (4)	0.14409 (4)	0.00767 (14)	0.7088 (9)
Zr2	0.41433 (3)	0.41433 (3)	0.41433 (3)	0.00713 (12)	0.517 (3)
Er1	0.14409 (4)	0.14409 (4)	0.14409 (4)	0.00767 (14)	0.2911 (9)
Er2	0.41433 (3)	0.41433 (3)	0.41433 (3)	0.00713 (12)	0.483 (3)
P1	0.45869 (13)	0.23104 (13)	0.12382 (13)	0.0075 (3)
O1	0.3163 (4)	0.2310 (4)	0.0847 (4)	0.0143 (8)
O2	0.5374 (4)	0.2956 (4)	0.0174 (4)	0.0164 (8)
O3	0.5066 (4)	0.0936 (4)	0.1443 (4)	0.0165 (8)
O4	0.4771 (4)	0.3100 (4)	0.2475 (4)	0.0162 (9)

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Cs1	0.01797 (18)	0.01797 (18)	0.01797 (18)	0.00176 (14)	0.00176 (14)	0.00176 (14)
Cs2	0.0119 (2)	0.0119 (2)	0.0119 (2)	−0.00112 (15)	−0.00112 (15)	−0.00112 (15)
Zr1	0.00767 (14)	0.00767 (14)	0.00767 (14)	0.00076 (13)	0.00076 (13)	0.00076 (13)
Zr2	0.00713 (12)	0.00713 (12)	0.00713 (12)	−0.00056 (12)	−0.00056 (12)	−0.00056 (12)
Er1	0.00767 (14)	0.00767 (14)	0.00767 (14)	0.00076 (13)	0.00076 (13)	0.00076 (13)
Er2	0.00713 (12)	0.00713 (12)	0.00713 (12)	−0.00056 (12)	−0.00056 (12)	−0.00056 (12)
P1	0.0062 (6)	0.0087 (6)	0.0076 (6)	0.0003 (5)	0.0002 (4)	0.0004 (5)
O1	0.0095 (18)	0.023 (2)	0.0107 (18)	0.0011 (14)	−0.0044 (14)	−0.0035 (17)
O2	0.022 (2)	0.0108 (19)	0.017 (2)	−0.0019 (16)	0.0118 (16)	−0.0001 (16)
O3	0.0154 (19)	0.015 (2)	0.019 (2)	0.0026 (16)	0.0023 (16)	0.0046 (16)
O4	0.016 (2)	0.020 (2)	0.0129 (19)	−0.0020 (16)	0.0017 (16)	−0.0030 (15)

Geometric parameters (Å, º)

Cs1—O1^i	3.108 (4)	Zr2—O3^i	2.130 (4)
Cs1—O1^ii	3.108 (4)	Zr2—O3^iii	2.130 (4)
Cs1—O1^iii	3.108 (4)	Zr2—O3^ii	2.130 (4)
Cs1—O4^iv	3.270 (4)	Zr2—O4^x	2.151 (4)
Cs1—O4^v	3.270 (4)	Zr2—O4	2.151 (4)
Cs1—O4^vi	3.270 (4)	Zr2—O4^xi	2.151 (4)
Cs1—O2^iv	3.306 (4)	Zr2—Cs2^xix	3.9323 (3)
Cs1—O2^v	3.306 (4)	Zr2—Cs2^xx	3.9323 (3)
Cs1—O2^vi	3.306 (4)	Zr2—Cs2^xxi	3.9323 (3)
Cs1—P1^v	3.6020 (13)	Zr2—Cs1^xix	4.6197 (4)
Cs1—P1^iv	3.6020 (13)	Zr2—Cs1^xx	4.6197 (4)
Cs1—P1^vi	3.6020 (13)	Zr2—Cs1^xxi	4.6197 (4)
Cs2—O3^v	3.048 (4)	P1—O3	1.531 (4)
Cs2—O3^iv	3.048 (4)	P1—O2	1.534 (4)
Cs2—O3^vi	3.048 (4)	P1—O1	1.538 (4)
Cs2—O2^vii	3.135 (4)	P1—O4	1.540 (4)
Cs2—O2^viii	3.135 (4)	P1—Cs2^xxi	3.5977 (15)
Cs2—O2^ix	3.135 (4)	P1—Cs1^xix	3.6020 (13)
Cs2—O4^v	3.273 (4)	P1—Cs2^xix	3.7729 (14)
Cs2—O4^iv	3.273 (4)	P1—Cs1^xvii	3.9245 (14)
Cs2—O4^vi	3.273 (4)	O1—Cs1^xvii	3.108 (4)
Cs2—O4^vii	3.320 (4)	O1—Cs2^xxi	3.734 (4)
Cs2—O4^viii	3.320 (4)	O2—Er1^xxii	2.111 (4)
Cs2—O4^ix	3.320 (4)	O2—Zr1^xxii	2.111 (4)
Zr1—O1^x	2.102 (4)	O2—Cs2^xxi	3.135 (4)
Zr1—O1	2.102 (4)	O2—Cs1^xix	3.306 (4)
Zr1—O1^xi	2.102 (4)	O2—Cs1^xvii	3.631 (4)
Zr1—O2^xii	2.111 (4)	O3—Er2^xvii	2.130 (4)
Zr1—O2^xiii	2.111 (4)	O3—Zr2^xvii	2.130 (4)
Zr1—O2^xiv	2.111 (4)	O3—Cs2^xix	3.048 (4)
Zr1—Cs2^xv	3.8825 (10)	O3—Cs1^xix	3.635 (4)
Zr1—Cs1^xvi	4.0598 (3)	O4—Cs1^xix	3.270 (4)
Zr1—Cs1^xvii	4.0598 (3)	O4—Cs2^xix	3.273 (4)
Zr1—Cs1^xviii	4.0598 (3)	O4—Cs2^xxi	3.320 (4)
O1^i—Cs1—O1^ii	88.67 (10)	O1^xi—Zr1—Cs1^xvi	132.12 (11)
O1^i—Cs1—O1^iii	88.67 (11)	O2^xii—Zr1—Cs1^xvi	63.10 (12)
O1^ii—Cs1—O1^iii	88.67 (10)	O2^xiii—Zr1—Cs1^xvi	54.28 (12)
O1^i—Cs1—O4^iv	82.99 (11)	O2^xiv—Zr1—Cs1^xvi	131.12 (11)
O1^ii—Cs1—O4^iv	102.17 (10)	Cs2^xv—Zr1—Cs1^xvi	77.687 (9)
O1^iii—Cs1—O4^iv	166.11 (10)	O1^x—Zr1—Cs1^xvii	132.12 (11)
O1^i—Cs1—O4^v	102.17 (10)	O1—Zr1—Cs1^xvii	48.80 (11)
O1^ii—Cs1—O4^v	166.11 (10)	O1^xi—Zr1—Cs1^xvii	110.71 (11)
O1^iii—Cs1—O4^v	82.99 (11)	O2^xii—Zr1—Cs1^xvii	131.12 (11)
O4^iv—Cs1—O4^v	87.92 (11)	O2^xiii—Zr1—Cs1^xvii	63.10 (12)
O1^i—Cs1—O4^vi	166.11 (10)	O2^xiv—Zr1—Cs1^xvii	54.28 (12)
O1^ii—Cs1—O4^vi	82.99 (11)	Cs2^xv—Zr1—Cs1^xvii	77.687 (9)
O1^iii—Cs1—O4^vi	102.17 (10)	Cs1^xvi—Zr1—Cs1^xvii	115.581 (6)
O4^iv—Cs1—O4^vi	87.92 (11)	O1^x—Zr1—Cs1^xviii	110.71 (11)
O4^v—Cs1—O4^vi	87.92 (11)	O1—Zr1—Cs1^xviii	132.12 (11)
O1^i—Cs1—O2^iv	82.45 (10)	O1^xi—Zr1—Cs1^xviii	48.80 (11)
O1^ii—Cs1—O2^iv	57.83 (9)	O2^xii—Zr1—Cs1^xviii	54.28 (12)
O1^iii—Cs1—O2^iv	145.34 (10)	O2^xiii—Zr1—Cs1^xviii	131.12 (11)
O4^iv—Cs1—O2^iv	44.35 (10)	O2^xiv—Zr1—Cs1^xviii	63.10 (12)
O4^v—Cs1—O2^iv	131.62 (10)	Cs2^xv—Zr1—Cs1^xviii	77.687 (9)
O4^vi—Cs1—O2^iv	83.70 (10)	Cs1^xvi—Zr1—Cs1^xviii	115.581 (6)
O1^i—Cs1—O2^v	57.83 (9)	Cs1^xvii—Zr1—Cs1^xviii	115.581 (6)
O1^ii—Cs1—O2^v	145.34 (10)	O3^i—Zr2—O3^iii	91.32 (16)
O1^iii—Cs1—O2^v	82.45 (10)	O3^i—Zr2—O3^ii	91.32 (16)
O4^iv—Cs1—O2^v	83.70 (10)	O3^iii—Zr2—O3^ii	91.32 (16)
O4^v—Cs1—O2^v	44.35 (10)	O3^i—Zr2—O4^x	95.37 (15)
O4^vi—Cs1—O2^v	131.62 (10)	O3^iii—Zr2—O4^x	84.34 (15)
O2^iv—Cs1—O2^v	119.21 (2)	O3^ii—Zr2—O4^x	172.10 (15)
O1^i—Cs1—O2^vi	145.34 (10)	O3^i—Zr2—O4	84.34 (15)
O1^ii—Cs1—O2^vi	82.45 (10)	O3^iii—Zr2—O4	172.10 (15)
O1^iii—Cs1—O2^vi	57.83 (9)	O3^ii—Zr2—O4	95.37 (15)
O4^iv—Cs1—O2^vi	131.62 (10)	O4^x—Zr2—O4	89.49 (15)
O4^v—Cs1—O2^vi	83.70 (10)	O3^i—Zr2—O4^xi	172.10 (15)
O4^vi—Cs1—O2^vi	44.35 (10)	O3^iii—Zr2—O4^xi	95.36 (15)
O2^iv—Cs1—O2^vi	119.21 (2)	O3^ii—Zr2—O4^xi	84.34 (15)
O2^v—Cs1—O2^vi	119.21 (2)	O4^x—Zr2—O4^xi	89.49 (15)
O1^i—Cs1—P1^v	80.00 (7)	O4—Zr2—O4^xi	89.49 (15)
O1^ii—Cs1—P1^v	168.14 (8)	O3^i—Zr2—Cs2^xix	50.25 (12)
O1^iii—Cs1—P1^v	94.53 (8)	O3^iii—Zr2—Cs2^xix	115.91 (11)
O4^iv—Cs1—P1^v	73.13 (8)	O3^ii—Zr2—Cs2^xix	130.31 (11)
O4^v—Cs1—P1^v	25.31 (7)	O4^x—Zr2—Cs2^xix	57.58 (11)
O4^vi—Cs1—P1^v	107.40 (8)	O4—Zr2—Cs2^xix	56.35 (11)
O2^iv—Cs1—P1^v	116.54 (7)	O4^xi—Zr2—Cs2^xix	129.13 (10)
O2^v—Cs1—P1^v	25.19 (7)	O3^i—Zr2—Cs2^xx	130.31 (11)
O2^vi—Cs1—P1^v	108.91 (7)	O3^iii—Zr2—Cs2^xx	50.25 (12)
O1^i—Cs1—P1^iv	94.53 (8)	O3^ii—Zr2—Cs2^xx	115.91 (11)
O1^ii—Cs1—P1^iv	80.00 (7)	O4^x—Zr2—Cs2^xx	56.35 (11)
O1^iii—Cs1—P1^iv	168.14 (8)	O4—Zr2—Cs2^xx	129.13 (10)
O4^iv—Cs1—P1^iv	25.31 (7)	O4^xi—Zr2—Cs2^xx	57.58 (11)
O4^v—Cs1—P1^iv	107.40 (8)	Cs2^xix—Zr2—Cs2^xx	113.356 (7)
O4^vi—Cs1—P1^iv	73.13 (8)	O3^i—Zr2—Cs2^xxi	115.91 (11)
O2^iv—Cs1—P1^iv	25.19 (7)	O3^iii—Zr2—Cs2^xxi	130.31 (11)
O2^v—Cs1—P1^iv	108.91 (7)	O3^ii—Zr2—Cs2^xxi	50.25 (12)
O2^vi—Cs1—P1^iv	116.54 (7)	O4^x—Zr2—Cs2^xxi	129.13 (10)
P1^v—Cs1—P1^iv	97.27 (3)	O4—Zr2—Cs2^xxi	57.58 (11)
O1^i—Cs1—P1^vi	168.14 (8)	O4^xi—Zr2—Cs2^xxi	56.35 (11)
O1^ii—Cs1—P1^vi	94.53 (8)	Cs2^xix—Zr2—Cs2^xxi	113.356 (7)
O1^iii—Cs1—P1^vi	80.00 (7)	Cs2^xx—Zr2—Cs2^xxi	113.356 (7)
O4^iv—Cs1—P1^vi	107.40 (8)	O3^i—Zr2—Cs1^xix	49.94 (11)
O4^v—Cs1—P1^vi	73.13 (8)	O3^iii—Zr2—Cs1^xix	138.75 (12)
O4^vi—Cs1—P1^vi	25.31 (7)	O3^ii—Zr2—Cs1^xix	78.00 (11)
O2^iv—Cs1—P1^vi	108.91 (7)	O4^x—Zr2—Cs1^xix	109.57 (11)
O2^v—Cs1—P1^vi	116.54 (7)	O4—Zr2—Cs1^xix	39.76 (10)
O2^vi—Cs1—P1^vi	25.19 (7)	O4^xi—Zr2—Cs1^xix	122.46 (11)
P1^v—Cs1—P1^vi	97.27 (3)	Cs2^xix—Zr2—Cs1^xix	53.785 (12)
P1^iv—Cs1—P1^vi	97.27 (3)	Cs2^xx—Zr2—Cs1^xix	165.191 (13)
O3^v—Cs2—O3^iv	99.04 (10)	Cs2^xxi—Zr2—Cs1^xix	70.761 (11)
O3^v—Cs2—O3^vi	99.04 (10)	O3^i—Zr2—Cs1^xx	78.00 (11)
O3^iv—Cs2—O3^vi	99.04 (10)	O3^iii—Zr2—Cs1^xx	49.94 (11)
O3^v—Cs2—O2^vii	99.45 (11)	O3^ii—Zr2—Cs1^xx	138.75 (12)
O3^iv—Cs2—O2^vii	99.33 (11)	O4^x—Zr2—Cs1^xx	39.76 (10)
O3^vi—Cs2—O2^vii	151.44 (10)	O4—Zr2—Cs1^xx	122.46 (11)
O3^v—Cs2—O2^viii	99.33 (11)	O4^xi—Zr2—Cs1^xx	109.57 (11)
O3^iv—Cs2—O2^viii	151.44 (11)	Cs2^xix—Zr2—Cs1^xx	70.761 (11)
O3^vi—Cs2—O2^viii	99.45 (11)	Cs2^xx—Zr2—Cs1^xx	53.785 (12)
O2^vii—Cs2—O2^viii	56.08 (12)	Cs2^xxi—Zr2—Cs1^xx	165.191 (13)
O3^v—Cs2—O2^ix	151.44 (10)	Cs1^xix—Zr2—Cs1^xx	119.6560 (10)
O3^iv—Cs2—O2^ix	99.45 (11)	O3^i—Zr2—Cs1^xxi	138.75 (12)
O3^vi—Cs2—O2^ix	99.33 (11)	O3^iii—Zr2—Cs1^xxi	78.00 (11)
O2^vii—Cs2—O2^ix	56.08 (12)	O3^ii—Zr2—Cs1^xxi	49.94 (11)
O2^viii—Cs2—O2^ix	56.08 (12)	O4^x—Zr2—Cs1^xxi	122.46 (11)
O3^v—Cs2—O4^v	46.75 (11)	O4—Zr2—Cs1^xxi	109.57 (11)
O3^iv—Cs2—O4^v	114.49 (11)	O4^xi—Zr2—Cs1^xxi	39.76 (10)
O3^vi—Cs2—O4^v	53.93 (10)	Cs2^xix—Zr2—Cs1^xxi	165.191 (13)
O2^vii—Cs2—O4^v	133.71 (10)	Cs2^xx—Zr2—Cs1^xxi	70.761 (11)
O2^viii—Cs2—O4^v	94.01 (10)	Cs2^xxi—Zr2—Cs1^xxi	53.785 (12)
O2^ix—Cs2—O4^v	138.48 (11)	Cs1^xix—Zr2—Cs1^xxi	119.6560 (10)
O3^v—Cs2—O4^iv	53.93 (10)	Cs1^xx—Zr2—Cs1^xxi	119.6560 (10)
O3^iv—Cs2—O4^iv	46.75 (11)	O3—P1—O2	109.7 (2)
O3^vi—Cs2—O4^iv	114.49 (11)	O3—P1—O1	110.5 (2)
O2^vii—Cs2—O4^iv	94.01 (10)	O2—P1—O1	108.9 (2)
O2^viii—Cs2—O4^iv	138.48 (11)	O3—P1—O4	110.0 (2)
O2^ix—Cs2—O4^iv	133.71 (10)	O2—P1—O4	107.7 (2)
O4^v—Cs2—O4^iv	87.80 (10)	O1—P1—O4	110.0 (2)
O3^v—Cs2—O4^vi	114.49 (11)	O3—P1—Cs2^xxi	165.95 (16)
O3^iv—Cs2—O4^vi	53.93 (10)	O2—P1—Cs2^xxi	60.30 (16)
O3^vi—Cs2—O4^vi	46.75 (11)	O1—P1—Cs2^xxi	82.92 (16)
O2^vii—Cs2—O4^vi	138.48 (11)	O4—P1—Cs2^xxi	67.19 (16)
O2^viii—Cs2—O4^vi	133.71 (10)	O3—P1—Cs1^xix	79.00 (16)
O2^ix—Cs2—O4^vi	94.01 (10)	O2—P1—Cs1^xix	66.56 (17)
O4^v—Cs2—O4^vi	87.80 (10)	O1—P1—Cs1^xix	170.49 (17)
O4^iv—Cs2—O4^vi	87.80 (10)	O4—P1—Cs1^xix	65.20 (15)
O3^v—Cs2—O4^vii	59.43 (10)	Cs2^xxi—P1—Cs1^xix	87.60 (3)
O3^iv—Cs2—O4^vii	85.64 (10)	O3—P1—Cs2^xix	50.88 (17)
O3^vi—Cs2—O4^vii	158.46 (10)	O2—P1—Cs2^xix	129.51 (17)
O2^vii—Cs2—O4^vii	45.12 (10)	O1—P1—Cs2^xix	121.47 (17)
O2^viii—Cs2—O4^vii	85.09 (10)	O4—P1—Cs2^xix	59.54 (16)
O2^ix—Cs2—O4^vii	100.61 (10)	Cs2^xxi—P1—Cs2^xix	126.14 (4)
O4^v—Cs2—O4^vii	104.956 (12)	Cs1^xix—P1—Cs2^xix	64.10 (3)
O4^iv—Cs2—O4^vii	54.68 (14)	O3—P1—Cs1^xvii	102.89 (17)
O4^vi—Cs2—O4^vii	138.87 (8)	O2—P1—Cs1^xvii	67.68 (17)
O3^v—Cs2—O4^viii	85.64 (10)	O1—P1—Cs1^xvii	47.79 (16)
O3^iv—Cs2—O4^viii	158.46 (10)	O4—P1—Cs1^xvii	145.92 (17)
O3^vi—Cs2—O4^viii	59.43 (10)	Cs2^xxi—P1—Cs1^xvii	82.86 (3)
O2^vii—Cs2—O4^viii	100.61 (10)	Cs1^xix—P1—Cs1^xvii	131.74 (4)
O2^viii—Cs2—O4^viii	45.12 (10)	Cs2^xix—P1—Cs1^xvii	150.16 (4)
O2^ix—Cs2—O4^viii	85.09 (10)	P1—O1—Zr1	138.2 (2)
O4^v—Cs2—O4^viii	54.68 (14)	P1—O1—Cs1^xvii	110.7 (2)
O4^iv—Cs2—O4^viii	138.87 (8)	Zr1—O1—Cs1^xvii	100.61 (13)
O4^vi—Cs2—O4^viii	104.956 (12)	P1—O1—Cs2^xxi	72.96 (15)
O4^vii—Cs2—O4^viii	114.39 (5)	Zr1—O1—Cs2^xxi	133.43 (16)
O3^v—Cs2—O4^ix	158.46 (10)	Cs1^xvii—O1—Cs2^xxi	93.04 (10)
O3^iv—Cs2—O4^ix	59.43 (10)	P1—O2—Er1^xxii	170.9 (3)
O3^vi—Cs2—O4^ix	85.64 (10)	P1—O2—Zr1^xxii	170.9 (3)
O2^vii—Cs2—O4^ix	85.09 (10)	P1—O2—Cs2^xxi	94.55 (18)
O2^viii—Cs2—O4^ix	100.61 (10)	Er1^xxii—O2—Cs2^xxi	93.42 (14)
O2^ix—Cs2—O4^ix	45.12 (10)	Zr1^xxii—O2—Cs2^xxi	93.42 (14)
O4^v—Cs2—O4^ix	138.87 (8)	P1—O2—Cs1^xix	88.25 (18)
O4^iv—Cs2—O4^ix	104.956 (12)	Er1^xxii—O2—Cs1^xix	94.49 (14)
O4^vi—Cs2—O4^ix	54.68 (14)	Zr1^xxii—O2—Cs1^xix	94.49 (14)
O4^vii—Cs2—O4^ix	114.39 (5)	Cs2^xxi—O2—Cs1^xix	101.33 (11)
O4^viii—Cs2—O4^ix	114.39 (5)	P1—O2—Cs1^xvii	89.31 (17)
O1^x—Zr1—O1	90.58 (15)	Er1^xxii—O2—Cs1^xvii	85.67 (13)
O1^x—Zr1—O1^xi	90.58 (15)	Zr1^xxii—O2—Cs1^xvii	85.67 (13)
O1—Zr1—O1^xi	90.58 (15)	Cs2^xxi—O2—Cs1^xvii	94.59 (11)
O1^x—Zr1—O2^xii	86.22 (15)	Cs1^xix—O2—Cs1^xvii	164.03 (13)
O1—Zr1—O2^xii	173.60 (16)	P1—O3—Er2^xvii	154.9 (3)
O1^xi—Zr1—O2^xii	94.99 (15)	P1—O3—Zr2^xvii	154.9 (3)
O1^x—Zr1—O2^xiii	94.99 (15)	P1—O3—Cs2^xix	106.2 (2)
O1—Zr1—O2^xiii	86.22 (15)	Er2^xvii—O3—Cs2^xix	97.25 (14)
O1^xi—Zr1—O2^xiii	173.60 (16)	Zr2^xvii—O3—Cs2^xix	97.25 (14)
O2^xii—Zr1—O2^xiii	88.54 (16)	P1—O3—Cs1^xix	76.58 (16)
O1^x—Zr1—O2^xiv	173.60 (16)	Er2^xvii—O3—Cs1^xix	103.42 (13)
O1—Zr1—O2^xiv	94.99 (15)	Zr2^xvii—O3—Cs1^xix	103.42 (13)
O1^xi—Zr1—O2^xiv	86.22 (15)	Cs2^xix—O3—Cs1^xix	71.14 (9)
O2^xii—Zr1—O2^xiv	88.54 (16)	P1—O4—Zr2	155.2 (2)
O2^xiii—Zr1—O2^xiv	88.54 (16)	P1—O4—Cs1^xix	89.49 (17)
O1^x—Zr1—Cs2^xv	124.85 (11)	Zr2—O4—Cs1^xix	115.36 (15)
O1—Zr1—Cs2^xv	124.85 (11)	P1—O4—Cs2^xix	96.53 (19)
O1^xi—Zr1—Cs2^xv	124.85 (11)	Zr2—O4—Cs2^xix	90.49 (13)
O2^xii—Zr1—Cs2^xv	53.71 (11)	Cs1^xix—O4—Cs2^xix	73.53 (9)
O2^xiii—Zr1—Cs2^xv	53.71 (11)	P1—O4—Cs2^xxi	87.48 (17)
O2^xiv—Zr1—Cs2^xv	53.71 (11)	Zr2—O4—Cs2^xxi	89.27 (13)
O1^x—Zr1—Cs1^xvi	48.80 (11)	Cs1^xix—O4—Cs2^xxi	98.27 (11)
O1—Zr1—Cs1^xvi	110.71 (11)	Cs2^xix—O4—Cs2^xxi	170.76 (13)

Symmetry codes: (i) y+1/2, −z+1/2, −x+1; (ii) −x+1, y+1/2, −z+1/2; (iii) −z+1/2, −x+1, y+1/2; (iv) −x+3/2, −y+1, z+1/2; (v) −y+1, z+1/2, −x+3/2; (vi) z+1/2, −x+3/2, −y+1; (vii) −y+3/2, −z+1, x+1/2; (viii) −z+1, x+1/2, −y+3/2; (ix) x+1/2, −y+3/2, −z+1; (x) y, z, x; (xi) z, x, y; (xii) −z, x−1/2, −y+1/2; (xiii) −y+1/2, −z, x−1/2; (xiv) x−1/2, −y+1/2, −z; (xv) x−1, y−1, z−1; (xvi) x−1/2, −y+1/2, −z+1; (xvii) −x+1, y−1/2, −z+1/2; (xviii) −x+1/2, −y+1, z−1/2; (xix) −x+3/2, −y+1, z−1/2; (xx) −x+1, y−1/2, −z+3/2; (xxi) x−1/2, −y+3/2, −z+1; (xxii) x+1/2, −y+1/2, −z.

(CsTmZrP)

Crystal data

O12P3Tm0.70Zr1.3·1(Cs)·0.70(Cs)	Dx = 4.422 Mg m^−3
Mr = 748.46	Mo Kα radiation, λ = 0.71073 Å
Cubic, P213	Cell parameters from 4789 reflections
Hall symbol: P 2ac 2ab 3	θ = 3.4–30°
a = 10.3982 (1) Å	µ = 12.64 mm^−1
V = 1124.28 (2) Å^3	T = 293 K
Z = 4	Tetrahedron, grey
F(000) = 1340.4	0.05 × 0.05 × 0.04 mm

Data collection

XCalibur-3 diffractometer	1093 independent reflections
Radiation source: fine focus sealed tube	1048 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.033
ϕ and ω scans	θmax = 30°, θmin = 3.4°
Absorption correction: multi-scan [c.f. r.h. blessing, acta cryst. (1995), a51, 33-38]	h = −14→14
Tmin = 0.560, Tmax = 0.622	k = −8→13
4789 measured reflections	l = −12→14

Refinement

Refinement on F^2	Primary atom site location: structure-invariant direct methods
Least-squares matrix: full	Secondary atom site location: difference Fourier map
R[F^2 > 2σ(F^2)] = 0.025	w = 1/[σ^2(Fo^2) + (0.006P)^2 + 4.3663P] where P = (Fo^2 + 2Fc^2)/3
wR(F^2) = 0.040	(Δ/σ)max = 0.002
S = 1.20	Δρmax = 0.74 e Å^−3
1093 reflections	Δρmin = −0.81 e Å^−3
64 parameters	Absolute structure: Flack H D (1983), Acta Cryst. A39, 876-881
3 restraints	Absolute structure parameter: −0.01 (2)

Special details

Geometry. All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell e.s.d.'s are taken into account individually in the estimation of e.s.d.'s in distances, angles and torsion angles; correlations between e.s.d.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s. planes.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq	Occ. (<1)
Cs1	0.71275 (4)	0.71275 (4)	0.71275 (4)	0.01776 (17)	1.003 (3)
Cs2	0.92879 (4)	0.92879 (4)	0.92879 (4)	0.0119 (2)	0.701 (2)
Zr1	0.14334 (3)	0.14334 (3)	0.14334 (3)	0.00721 (14)	0.741 (3)
Zr2	0.41408 (3)	0.41408 (3)	0.41408 (3)	0.00730 (12)	0.5559 (9)
Tm1	0.14334 (3)	0.14334 (3)	0.14334 (3)	0.00721 (14)	0.259 (3)
Tm2	0.41408 (3)	0.41408 (3)	0.41408 (3)	0.00730 (12)	0.4441 (9)
P1	0.45829 (12)	0.23068 (12)	0.12387 (12)	0.0070 (2)
O1	0.3155 (3)	0.2307 (4)	0.0849 (4)	0.0145 (8)
O2	0.5371 (4)	0.2955 (4)	0.0172 (4)	0.0153 (7)
O3	0.5070 (3)	0.0925 (4)	0.1439 (4)	0.0159 (8)
O4	0.4765 (3)	0.3090 (4)	0.2478 (4)	0.0141 (8)

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Cs1	0.01776 (17)	0.01776 (17)	0.01776 (17)	0.00248 (15)	0.00248 (15)	0.00248 (15)
Cs2	0.0119 (2)	0.0119 (2)	0.0119 (2)	−0.00115 (16)	−0.00115 (16)	−0.00115 (16)
Zr1	0.00721 (14)	0.00721 (14)	0.00721 (14)	0.00088 (14)	0.00088 (14)	0.00088 (14)
Zr2	0.00730 (12)	0.00730 (12)	0.00730 (12)	−0.00099 (12)	−0.00099 (12)	−0.00099 (12)
Tm1	0.00721 (14)	0.00721 (14)	0.00721 (14)	0.00088 (14)	0.00088 (14)	0.00088 (14)
Tm2	0.00730 (12)	0.00730 (12)	0.00730 (12)	−0.00099 (12)	−0.00099 (12)	−0.00099 (12)
P1	0.0067 (5)	0.0081 (6)	0.0061 (5)	0.0001 (5)	0.0012 (4)	−0.0005 (4)
O1	0.0088 (16)	0.0189 (18)	0.0159 (18)	−0.0010 (14)	−0.0052 (14)	0.0007 (17)
O2	0.018 (2)	0.0138 (18)	0.0144 (18)	−0.0010 (16)	0.0089 (15)	0.0017 (15)
O3	0.0154 (17)	0.0171 (19)	0.0152 (17)	0.0035 (16)	0.0033 (16)	0.0014 (16)
O4	0.0136 (18)	0.0168 (19)	0.0118 (17)	−0.0029 (15)	0.0017 (15)	−0.0045 (15)

Geometric parameters (Å, º)

Cs1—O1^i	3.114 (4)	Zr2—O3^i	2.116 (4)
Cs1—O1^ii	3.114 (4)	Zr2—O3^ii	2.116 (4)
Cs1—O1^iii	3.114 (4)	Zr2—O3^iii	2.116 (4)
Cs1—O4^iv	3.260 (4)	Zr2—O4^xi	2.146 (4)
Cs1—O4^v	3.260 (4)	Zr2—O4^x	2.146 (4)
Cs1—O4^vi	3.260 (4)	Zr2—O4	2.146 (4)
Cs1—O2^vi	3.303 (4)	Zr2—Cs2^xix	3.9248 (3)
Cs1—O2^v	3.303 (4)	Zr2—Cs2^xx	3.9248 (3)
Cs1—O2^iv	3.303 (4)	Zr2—Cs2^xxi	3.9248 (3)
Cs1—P1^v	3.5918 (13)	Zr2—Cs1^xxi	4.6020 (4)
Cs1—P1^iv	3.5918 (13)	Zr2—Cs1^xx	4.6020 (4)
Cs1—P1^vi	3.5918 (13)	Zr2—Cs1^xix	4.6020 (4)
Cs2—O3^v	3.045 (4)	P1—O2	1.534 (4)
Cs2—O3^iv	3.045 (4)	P1—O4	1.536 (4)
Cs2—O3^vi	3.045 (4)	P1—O3	1.538 (4)
Cs2—O2^vii	3.131 (4)	P1—O1	1.539 (4)
Cs2—O2^viii	3.131 (4)	P1—Cs1^xix	3.5918 (13)
Cs2—O2^ix	3.131 (4)	P1—Cs2^xx	3.5961 (13)
Cs2—O4^iv	3.260 (4)	P1—Cs2^xix	3.7658 (14)
Cs2—O4^v	3.260 (4)	P1—Cs1^xvi	3.9305 (13)
Cs2—O4^vi	3.260 (4)	O1—Cs1^xvi	3.114 (4)
Cs2—O4^vii	3.324 (4)	O1—Cs2^xx	3.734 (4)
Cs2—O4^viii	3.324 (4)	O2—Tm1^xxii	2.101 (4)
Cs2—O4^ix	3.324 (4)	O2—Zr1^xxii	2.101 (4)
Zr1—O1^x	2.098 (4)	O2—Cs2^xx	3.131 (4)
Zr1—O1	2.098 (4)	O2—Cs1^xix	3.303 (4)
Zr1—O1^xi	2.098 (4)	O2—Cs1^xvi	3.634 (4)
Zr1—O2^xii	2.101 (4)	O3—Tm2^xvi	2.116 (4)
Zr1—O2^xiii	2.101 (4)	O3—Zr2^xvi	2.116 (4)
Zr1—O2^xiv	2.101 (4)	O3—Cs2^xix	3.045 (4)
Zr1—Cs2^xv	3.8641 (10)	O3—Cs1^xix	3.620 (4)
Zr1—Cs1^xvi	4.0583 (3)	O4—Cs1^xix	3.260 (4)
Zr1—Cs1^xvii	4.0583 (3)	O4—Cs2^xix	3.260 (4)
Zr1—Cs1^xviii	4.0583 (3)	O4—Cs2^xx	3.324 (4)
O1^i—Cs1—O1^ii	88.37 (10)	O1^xi—Zr1—Cs1^xvi	110.51 (10)
O1^i—Cs1—O1^iii	88.37 (10)	O2^xii—Zr1—Cs1^xvi	131.51 (11)
O1^ii—Cs1—O1^iii	88.37 (10)	O2^xiii—Zr1—Cs1^xvi	63.25 (11)
O1^i—Cs1—O4^iv	166.38 (9)	O2^xiv—Zr1—Cs1^xvi	54.20 (11)
O1^ii—Cs1—O4^iv	83.23 (10)	Cs2^xv—Zr1—Cs1^xvi	77.808 (9)
O1^iii—Cs1—O4^iv	102.04 (9)	O1^x—Zr1—Cs1^xvii	110.51 (10)
O1^i—Cs1—O4^v	83.23 (10)	O1—Zr1—Cs1^xvii	132.10 (10)
O1^ii—Cs1—O4^v	102.04 (9)	O1^xi—Zr1—Cs1^xvii	49.00 (10)
O1^iii—Cs1—O4^v	166.38 (9)	O2^xii—Zr1—Cs1^xvii	54.20 (11)
O4^iv—Cs1—O4^v	88.04 (10)	O2^xiii—Zr1—Cs1^xvii	131.51 (11)
O1^i—Cs1—O4^vi	102.04 (9)	O2^xiv—Zr1—Cs1^xvii	63.25 (11)
O1^ii—Cs1—O4^vi	166.38 (9)	Cs2^xv—Zr1—Cs1^xvii	77.808 (9)
O1^iii—Cs1—O4^vi	83.23 (10)	Cs1^xvi—Zr1—Cs1^xvii	115.665 (6)
O4^iv—Cs1—O4^vi	88.04 (10)	O1^x—Zr1—Cs1^xviii	49.00 (10)
O4^v—Cs1—O4^vi	88.04 (10)	O1—Zr1—Cs1^xviii	110.51 (10)
O1^i—Cs1—O2^vi	57.60 (9)	O1^xi—Zr1—Cs1^xviii	132.10 (10)
O1^ii—Cs1—O2^vi	144.81 (10)	O2^xii—Zr1—Cs1^xviii	63.25 (11)
O1^iii—Cs1—O2^vi	82.46 (9)	O2^xiii—Zr1—Cs1^xviii	54.20 (11)
O4^iv—Cs1—O2^vi	131.89 (9)	O2^xiv—Zr1—Cs1^xviii	131.51 (11)
O4^v—Cs1—O2^vi	83.98 (9)	Cs2^xv—Zr1—Cs1^xviii	77.808 (9)
O4^vi—Cs1—O2^vi	44.45 (9)	Cs1^xvi—Zr1—Cs1^xviii	115.665 (6)
O1^i—Cs1—O2^v	82.46 (9)	Cs1^xvii—Zr1—Cs1^xviii	115.665 (6)
O1^ii—Cs1—O2^v	57.60 (9)	O3^i—Zr2—O3^ii	91.16 (15)
O1^iii—Cs1—O2^v	144.81 (10)	O3^i—Zr2—O3^iii	91.16 (15)
O4^iv—Cs1—O2^v	83.98 (9)	O3^ii—Zr2—O3^iii	91.16 (15)
O4^v—Cs1—O2^v	44.45 (9)	O3^i—Zr2—O4^xi	95.71 (14)
O4^vi—Cs1—O2^v	131.89 (9)	O3^ii—Zr2—O4^xi	171.89 (14)
O2^vi—Cs1—O2^v	119.296 (19)	O3^iii—Zr2—O4^xi	84.41 (14)
O1^i—Cs1—O2^iv	144.81 (10)	O3^i—Zr2—O4^x	84.41 (14)
O1^ii—Cs1—O2^iv	82.46 (9)	O3^ii—Zr2—O4^x	95.71 (14)
O1^iii—Cs1—O2^iv	57.60 (9)	O3^iii—Zr2—O4^x	171.89 (14)
O4^iv—Cs1—O2^iv	44.45 (9)	O4^xi—Zr2—O4^x	89.27 (13)
O4^v—Cs1—O2^iv	131.89 (9)	O3^i—Zr2—O4	171.89 (14)
O4^vi—Cs1—O2^iv	83.98 (9)	O3^ii—Zr2—O4	84.41 (14)
O2^vi—Cs1—O2^iv	119.296 (19)	O3^iii—Zr2—O4	95.71 (14)
O2^v—Cs1—O2^iv	119.296 (19)	O4^xi—Zr2—O4	89.27 (13)
O1^i—Cs1—P1^v	94.66 (7)	O4^x—Zr2—O4	89.27 (13)
O1^ii—Cs1—P1^v	79.88 (7)	O3^i—Zr2—Cs2^xix	115.90 (10)
O1^iii—Cs1—P1^v	167.76 (7)	O3^ii—Zr2—Cs2^xix	50.30 (11)
O4^iv—Cs1—P1^v	73.35 (7)	O3^iii—Zr2—Cs2^xix	130.23 (10)
O4^v—Cs1—P1^v	25.31 (7)	O4^xi—Zr2—Cs2^xix	129.04 (9)
O4^vi—Cs1—P1^v	107.63 (7)	O4^x—Zr2—Cs2^xix	57.87 (10)
O2^vi—Cs1—P1^v	109.16 (7)	O4—Zr2—Cs2^xix	56.15 (10)
O2^v—Cs1—P1^v	25.27 (7)	O3^i—Zr2—Cs2^xx	130.23 (10)
O2^iv—Cs1—P1^v	116.78 (7)	O3^ii—Zr2—Cs2^xx	115.90 (10)
O1^i—Cs1—P1^iv	167.76 (7)	O3^iii—Zr2—Cs2^xx	50.30 (11)
O1^ii—Cs1—P1^iv	94.66 (7)	O4^xi—Zr2—Cs2^xx	56.15 (10)
O1^iii—Cs1—P1^iv	79.88 (7)	O4^x—Zr2—Cs2^xx	129.04 (9)
O4^iv—Cs1—P1^iv	25.31 (7)	O4—Zr2—Cs2^xx	57.87 (10)
O4^v—Cs1—P1^iv	107.63 (7)	Cs2^xix—Zr2—Cs2^xx	113.412 (7)
O4^vi—Cs1—P1^iv	73.35 (7)	O3^i—Zr2—Cs2^xxi	50.30 (11)
O2^vi—Cs1—P1^iv	116.78 (7)	O3^ii—Zr2—Cs2^xxi	130.23 (10)
O2^v—Cs1—P1^iv	109.16 (7)	O3^iii—Zr2—Cs2^xxi	115.90 (10)
O2^iv—Cs1—P1^iv	25.27 (7)	O4^xi—Zr2—Cs2^xxi	57.87 (10)
P1^v—Cs1—P1^iv	97.54 (3)	O4^x—Zr2—Cs2^xxi	56.15 (10)
O1^i—Cs1—P1^vi	79.88 (7)	O4—Zr2—Cs2^xxi	129.04 (9)
O1^ii—Cs1—P1^vi	167.76 (7)	Cs2^xix—Zr2—Cs2^xxi	113.412 (7)
O1^iii—Cs1—P1^vi	94.66 (7)	Cs2^xx—Zr2—Cs2^xxi	113.412 (7)
O4^iv—Cs1—P1^vi	107.63 (7)	O3^i—Zr2—Cs1^xxi	49.89 (10)
O4^v—Cs1—P1^vi	73.35 (7)	O3^ii—Zr2—Cs1^xxi	78.14 (10)
O4^vi—Cs1—P1^vi	25.31 (7)	O3^iii—Zr2—Cs1^xxi	138.60 (11)
O2^vi—Cs1—P1^vi	25.27 (7)	O4^xi—Zr2—Cs1^xxi	109.63 (10)
O2^v—Cs1—P1^vi	116.78 (7)	O4^x—Zr2—Cs1^xxi	39.88 (9)
O2^iv—Cs1—P1^vi	109.16 (7)	O4—Zr2—Cs1^xxi	122.31 (10)
P1^v—Cs1—P1^vi	97.54 (3)	Cs2^xix—Zr2—Cs1^xxi	70.926 (11)
P1^iv—Cs1—P1^vi	97.54 (3)	Cs2^xx—Zr2—Cs1^xxi	165.122 (12)
O3^v—Cs2—O3^iv	99.13 (9)	Cs2^xxi—Zr2—Cs1^xxi	53.587 (13)
O3^v—Cs2—O3^vi	99.13 (9)	O3^i—Zr2—Cs1^xx	78.14 (10)
O3^iv—Cs2—O3^vi	99.13 (9)	O3^ii—Zr2—Cs1^xx	138.60 (11)
O3^v—Cs2—O2^vii	99.32 (10)	O3^iii—Zr2—Cs1^xx	49.89 (10)
O3^iv—Cs2—O2^vii	151.37 (10)	O4^xi—Zr2—Cs1^xx	39.88 (9)
O3^vi—Cs2—O2^vii	99.32 (10)	O4^x—Zr2—Cs1^xx	122.31 (10)
O3^v—Cs2—O2^viii	99.32 (10)	O4—Zr2—Cs1^xx	109.63 (10)
O3^iv—Cs2—O2^viii	99.32 (10)	Cs2^xix—Zr2—Cs1^xx	165.122 (12)
O3^vi—Cs2—O2^viii	151.37 (10)	Cs2^xx—Zr2—Cs1^xx	53.587 (13)
O2^vii—Cs2—O2^viii	56.09 (11)	Cs2^xxi—Zr2—Cs1^xx	70.926 (11)
O3^v—Cs2—O2^ix	151.37 (10)	Cs1^xxi—Zr2—Cs1^xx	119.6580 (10)
O3^iv—Cs2—O2^ix	99.32 (10)	O3^i—Zr2—Cs1^xix	138.60 (11)
O3^vi—Cs2—O2^ix	99.32 (10)	O3^ii—Zr2—Cs1^xix	49.89 (10)
O2^vii—Cs2—O2^ix	56.09 (11)	O3^iii—Zr2—Cs1^xix	78.14 (10)
O2^viii—Cs2—O2^ix	56.09 (11)	O4^xi—Zr2—Cs1^xix	122.31 (10)
O3^v—Cs2—O4^iv	53.89 (9)	O4^x—Zr2—Cs1^xix	109.63 (10)
O3^iv—Cs2—O4^iv	46.91 (10)	O4—Zr2—Cs1^xix	39.88 (9)
O3^vi—Cs2—O4^iv	114.74 (10)	Cs2^xix—Zr2—Cs1^xix	53.587 (13)
O2^vii—Cs2—O4^iv	138.36 (10)	Cs2^xx—Zr2—Cs1^xix	70.926 (11)
O2^viii—Cs2—O4^iv	93.84 (9)	Cs2^xxi—Zr2—Cs1^xix	165.122 (12)
O2^ix—Cs2—O4^iv	133.58 (9)	Cs1^xxi—Zr2—Cs1^xix	119.6580 (10)
O3^v—Cs2—O4^v	46.91 (10)	Cs1^xx—Zr2—Cs1^xix	119.6580 (10)
O3^iv—Cs2—O4^v	114.74 (10)	O2—P1—O4	107.9 (2)
O3^vi—Cs2—O4^v	53.89 (9)	O2—P1—O3	109.4 (2)
O2^vii—Cs2—O4^v	93.84 (9)	O4—P1—O3	110.0 (2)
O2^viii—Cs2—O4^v	133.58 (9)	O2—P1—O1	108.9 (2)
O2^ix—Cs2—O4^v	138.36 (10)	O4—P1—O1	109.8 (2)
O4^iv—Cs2—O4^v	88.04 (9)	O3—P1—O1	110.7 (2)
O3^v—Cs2—O4^vi	114.74 (10)	O2—P1—Cs1^xix	66.77 (15)
O3^iv—Cs2—O4^vi	53.89 (9)	O4—P1—Cs1^xix	65.17 (14)
O3^vi—Cs2—O4^vi	46.91 (10)	O3—P1—Cs1^xix	78.74 (15)
O2^vii—Cs2—O4^vi	133.58 (9)	O1—P1—Cs1^xix	170.56 (16)
O2^viii—Cs2—O4^vi	138.36 (10)	O2—P1—Cs2^xx	60.19 (15)
O2^ix—Cs2—O4^vi	93.84 (9)	O4—P1—Cs2^xx	67.43 (15)
O4^iv—Cs2—O4^vi	88.04 (9)	O3—P1—Cs2^xx	165.66 (15)
O4^v—Cs2—O4^vi	88.04 (9)	O1—P1—Cs2^xx	82.95 (15)
O3^v—Cs2—O4^vii	85.70 (9)	Cs1^xix—P1—Cs2^xx	87.66 (3)
O3^iv—Cs2—O4^vii	158.44 (9)	O2—P1—Cs2^xix	129.44 (16)
O3^vi—Cs2—O4^vii	59.31 (9)	O4—P1—Cs2^xix	59.26 (15)
O2^vii—Cs2—O4^vii	45.11 (9)	O3—P1—Cs2^xix	51.08 (15)
O2^viii—Cs2—O4^vii	100.60 (9)	O1—P1—Cs2^xix	121.51 (16)
O2^ix—Cs2—O4^vii	85.12 (9)	Cs1^xix—P1—Cs2^xix	63.80 (2)
O4^iv—Cs2—O4^vii	138.90 (7)	Cs2^xx—P1—Cs2^xix	126.04 (3)
O4^v—Cs2—O4^vii	54.51 (13)	O2—P1—Cs1^xvi	67.60 (15)
O4^vi—Cs2—O4^vii	104.960 (11)	O4—P1—Cs1^xvi	145.88 (15)
O3^v—Cs2—O4^viii	59.31 (9)	O3—P1—Cs1^xvi	103.02 (15)
O3^iv—Cs2—O4^viii	85.70 (9)	O1—P1—Cs1^xvi	47.86 (15)
O3^vi—Cs2—O4^viii	158.44 (9)	Cs1^xix—P1—Cs1^xvi	131.90 (4)
O2^vii—Cs2—O4^viii	85.12 (9)	Cs2^xx—P1—Cs1^xvi	82.68 (3)
O2^viii—Cs2—O4^viii	45.11 (9)	Cs2^xix—P1—Cs1^xvi	150.45 (4)
O2^ix—Cs2—O4^viii	100.60 (9)	P1—O1—Zr1	138.3 (2)
O4^iv—Cs2—O4^viii	54.51 (12)	P1—O1—Cs1^xvi	110.65 (19)
O4^v—Cs2—O4^viii	104.960 (11)	Zr1—O1—Cs1^xvi	100.45 (13)
O4^vi—Cs2—O4^viii	138.90 (7)	P1—O1—Cs2^xx	72.90 (14)
O4^vii—Cs2—O4^viii	114.39 (5)	Zr1—O1—Cs2^xx	133.71 (15)
O3^v—Cs2—O4^ix	158.44 (9)	Cs1^xvi—O1—Cs2^xx	92.80 (9)
O3^iv—Cs2—O4^ix	59.31 (9)	P1—O2—Tm1^xxii	171.1 (2)
O3^vi—Cs2—O4^ix	85.70 (9)	P1—O2—Zr1^xxii	171.1 (2)
O2^vii—Cs2—O4^ix	100.60 (9)	P1—O2—Cs2^xx	94.63 (16)
O2^viii—Cs2—O4^ix	85.12 (9)	Tm1^xxii—O2—Cs2^xx	93.12 (13)
O2^ix—Cs2—O4^ix	45.11 (9)	Zr1^xxii—O2—Cs2^xx	93.12 (13)
O4^iv—Cs2—O4^ix	104.960 (11)	P1—O2—Cs1^xix	87.96 (17)
O4^v—Cs2—O4^ix	138.90 (7)	Tm1^xxii—O2—Cs1^xix	94.75 (13)
O4^vi—Cs2—O4^ix	54.51 (12)	Zr1^xxii—O2—Cs1^xix	94.75 (13)
O4^vii—Cs2—O4^ix	114.39 (5)	Cs2^xx—O2—Cs1^xix	101.35 (10)
O4^viii—Cs2—O4^ix	114.39 (5)	P1—O2—Cs1^xvi	89.42 (16)
O1^x—Zr1—O1	90.18 (15)	Tm1^xxii—O2—Cs1^xvi	85.68 (12)
O1^x—Zr1—O1^xi	90.18 (15)	Zr1^xxii—O2—Cs1^xvi	85.68 (12)
O1—Zr1—O1^xi	90.18 (15)	Cs2^xx—O2—Cs1^xvi	94.46 (10)
O1^x—Zr1—O2^xii	86.19 (14)	Cs1^xix—O2—Cs1^xvi	164.13 (13)
O1—Zr1—O2^xii	173.67 (15)	P1—O3—Tm2^xvi	155.3 (3)
O1^xi—Zr1—O2^xii	95.02 (14)	P1—O3—Zr2^xvi	155.3 (3)
O1^x—Zr1—O2^xiii	95.02 (14)	P1—O3—Cs2^xix	105.78 (18)
O1—Zr1—O2^xiii	86.19 (14)	Tm2^xvi—O3—Cs2^xix	97.38 (13)
O1^xi—Zr1—O2^xiii	173.67 (15)	Zr2^xvi—O3—Cs2^xix	97.38 (13)
O2^xii—Zr1—O2^xiii	88.95 (15)	P1—O3—Cs1^xix	76.65 (15)
O1^x—Zr1—O2^xiv	173.67 (15)	Tm2^xvi—O3—Cs1^xix	103.56 (12)
O1—Zr1—O2^xiv	95.02 (14)	Zr2^xvi—O3—Cs1^xix	103.56 (12)
O1^xi—Zr1—O2^xiv	86.19 (14)	Cs2^xix—O3—Cs1^xix	70.83 (8)
O2^xii—Zr1—O2^xiv	88.95 (15)	P1—O4—Zr2	155.3 (2)
O2^xiii—Zr1—O2^xiv	88.95 (15)	P1—O4—Cs1^xix	89.52 (16)
O1^x—Zr1—Cs2^xv	125.14 (11)	Zr2—O4—Cs1^xix	115.15 (13)
O1—Zr1—Cs2^xv	125.14 (11)	P1—O4—Cs2^xix	96.86 (17)
O1^xi—Zr1—Cs2^xv	125.14 (11)	Zr2—O4—Cs2^xix	90.70 (12)
O2^xii—Zr1—Cs2^xv	54.00 (11)	Cs1^xix—O4—Cs2^xix	73.28 (8)
O2^xiii—Zr1—Cs2^xv	54.00 (11)	P1—O4—Cs2^xx	87.32 (16)
O2^xiv—Zr1—Cs2^xv	54.00 (11)	Zr2—O4—Cs2^xx	88.99 (12)
O1^x—Zr1—Cs1^xvi	132.10 (10)	Cs1^xix—O4—Cs2^xx	98.23 (10)
O1—Zr1—Cs1^xvi	49.00 (10)	Cs2^xix—O4—Cs2^xx	170.43 (12)

Symmetry codes: (i) −z+1/2, −x+1, y+1/2; (ii) y+1/2, −z+1/2, −x+1; (iii) −x+1, y+1/2, −z+1/2; (iv) −x+3/2, −y+1, z+1/2; (v) −y+1, z+1/2, −x+3/2; (vi) z+1/2, −x+3/2, −y+1; (vii) −z+1, x+1/2, −y+3/2; (viii) −y+3/2, −z+1, x+1/2; (ix) x+1/2, −y+3/2, −z+1; (x) y, z, x; (xi) z, x, y; (xii) −z, x−1/2, −y+1/2; (xiii) −y+1/2, −z, x−1/2; (xiv) x−1/2, −y+1/2, −z; (xv) x−1, y−1, z−1; (xvi) −x+1, y−1/2, −z+1/2; (xvii) −x+1/2, −y+1, z−1/2; (xviii) x−1/2, −y+1/2, −z+1; (xix) −x+3/2, −y+1, z−1/2; (xx) x−1/2, −y+3/2, −z+1; (xxi) −x+1, y−1/2, −z+3/2; (xxii) x+1/2, −y+1/2, −z.

(CsYbZrP)

Crystal data

O12P3Yb0.515Zr1.485·0.988(Cs)·0.527(Cs)	Dx = 4.244 Mg m^−3
Mr = 710.85	Mo Kα radiation, λ = 0.71073 Å
Cubic, P213	Cell parameters from 4844 reflections
Hall symbol: P 2ac 2ab 3	θ = 2.8–30.0°
a = 10.3616 (1) Å	µ = 11.07 mm^−1
V = 1112.45 (2) Å^3	T = 293 K
Z = 4	Tetrahedron, colourless
F(000) = 1279.1	0.07 × 0.06 × 0.04 mm

Data collection

XCalibur-3 diffractometer	1096 independent reflections
Radiation source: fine focus sealed tube	981 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.036
ϕ and ω scans	θmax = 30.0°, θmin = 2.8°
Absorption correction: multi-scan [c.f. r.h. blessing, acta cryst. (1995), a51, 33-38]	h = −14→14
Tmin = 0.516, Tmax = 0.669	k = −12→14
4844 measured reflections	l = −12→12

Refinement

Refinement on F^2	Primary atom site location: structure-invariant direct methods
Least-squares matrix: full	Secondary atom site location: difference Fourier map
R[F^2 > 2σ(F^2)] = 0.020	w = 1/[σ^2(Fo^2) + (0.014P)^2] where P = (Fo^2 + 2Fc^2)/3
wR(F^2) = 0.035	(Δ/σ)max = 0.001
S = 0.96	Δρmax = 0.75 e Å^−3
1096 reflections	Δρmin = −0.70 e Å^−3
64 parameters	Absolute structure: Flack H D (1983), Acta Cryst. A39, 876-881
3 restraints	Absolute structure parameter: −0.02 (2)

Special details

Geometry. All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell e.s.d.'s are taken into account individually in the estimation of e.s.d.'s in distances, angles and torsion angles; correlations between e.s.d.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s. planes.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq	Occ. (<1)
Cs1	0.71488 (3)	0.71488 (3)	0.71488 (3)	0.01978 (15)	0.988 (2)
Cs2	0.92846 (5)	0.92846 (5)	0.92846 (5)	0.0127 (3)	0.5275 (18)
Zr1	0.14170 (3)	0.14170 (3)	0.14170 (3)	0.00961 (15)	0.829 (2)
Zr2	0.41379 (3)	0.41379 (3)	0.41379 (3)	0.00982 (13)	0.6562 (9)
Yb1	0.14170 (3)	0.14170 (3)	0.14170 (3)	0.00961 (15)	0.171 (2)
Yb2	0.41379 (3)	0.41379 (3)	0.41379 (3)	0.00982 (13)	0.3436 (9)
P1	0.45693 (11)	0.23016 (11)	0.12443 (10)	0.0093 (2)
O1	0.3142 (3)	0.2302 (3)	0.0851 (3)	0.0139 (7)
O2	0.5370 (3)	0.2950 (3)	0.0175 (3)	0.0183 (7)
O3	0.5066 (3)	0.0920 (3)	0.1435 (3)	0.0154 (7)
O4	0.4753 (3)	0.3086 (3)	0.2488 (3)	0.0161 (7)

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Cs1	0.01978 (15)	0.01978 (15)	0.01978 (15)	0.00324 (14)	0.00324 (14)	0.00324 (14)
Cs2	0.0127 (3)	0.0127 (3)	0.0127 (3)	−0.0012 (2)	−0.0012 (2)	−0.0012 (2)
Zr1	0.00961 (15)	0.00961 (15)	0.00961 (15)	0.00083 (14)	0.00083 (14)	0.00083 (14)
Zr2	0.00982 (13)	0.00982 (13)	0.00982 (13)	−0.00024 (12)	−0.00024 (12)	−0.00024 (12)
Yb1	0.00961 (15)	0.00961 (15)	0.00961 (15)	0.00083 (14)	0.00083 (14)	0.00083 (14)
Yb2	0.00982 (13)	0.00982 (13)	0.00982 (13)	−0.00024 (12)	−0.00024 (12)	−0.00024 (12)
P1	0.0088 (6)	0.0103 (6)	0.0087 (5)	−0.0004 (4)	0.0009 (4)	0.0000 (4)
O1	0.0098 (16)	0.0176 (16)	0.0143 (16)	−0.0018 (12)	−0.0005 (12)	0.0029 (14)
O2	0.0168 (18)	0.0182 (18)	0.0199 (18)	−0.0006 (13)	0.0063 (13)	0.0026 (14)
O3	0.0185 (17)	0.0125 (16)	0.0151 (16)	0.0038 (13)	−0.0001 (14)	0.0025 (13)
O4	0.0156 (17)	0.0183 (18)	0.0145 (17)	−0.0023 (13)	−0.0031 (13)	−0.0037 (13)

Geometric parameters (Å, º)

Cs1—O1^i	3.127 (3)	Zr2—O3^i	2.107 (3)
Cs1—O1^ii	3.127 (3)	Zr2—O3^ii	2.107 (3)
Cs1—O1^iii	3.127 (3)	Zr2—O3^iii	2.107 (3)
Cs1—O4^iv	3.238 (3)	Zr2—O4^xiii	2.126 (3)
Cs1—O4^v	3.238 (3)	Zr2—O4	2.126 (3)
Cs1—O4^vi	3.238 (3)	Zr2—O4^xiv	2.126 (3)
Cs1—O2^iv	3.287 (3)	Zr2—Cs2^xix	3.9078 (3)
Cs1—O2^vi	3.287 (3)	Zr2—Cs2^xx	3.9078 (3)
Cs1—O2^v	3.287 (3)	Zr2—Cs2^xxi	3.9078 (3)
Cs1—P1^iv	3.5730 (11)	Zr2—Cs1^xix	4.5639 (3)
Cs1—P1^vi	3.5730 (11)	Zr2—Cs1^xx	4.5639 (3)
Cs1—P1^v	3.5730 (11)	Zr2—Cs1^xxi	4.5639 (3)
Cs2—O3^v	3.036 (3)	P1—O1	1.534 (3)
Cs2—O3^iv	3.036 (3)	P1—O3	1.534 (3)
Cs2—O3^vi	3.036 (3)	P1—O4	1.535 (3)
Cs2—O2^vii	3.128 (3)	P1—O2	1.539 (3)
Cs2—O2^viii	3.128 (3)	P1—Cs1^xix	3.5730 (11)
Cs2—O2^ix	3.128 (3)	P1—Cs2^xx	3.5916 (12)
Cs2—O4^iv	3.239 (3)	P1—Cs2^xix	3.7464 (12)
Cs2—O4^vi	3.239 (3)	P1—Cs1^xvi	3.9440 (11)
Cs2—O4^v	3.239 (3)	O1—Cs1^xvi	3.127 (3)
Cs2—O4^vii	3.322 (3)	O1—Cs2^xx	3.732 (3)
Cs2—O4^viii	3.322 (3)	O2—Yb1^xxii	2.081 (3)
Cs2—O4^ix	3.322 (3)	O2—Zr1^xxii	2.081 (3)
Zr1—O2^x	2.081 (3)	O2—Cs2^xx	3.128 (3)
Zr1—O2^xi	2.081 (3)	O2—Cs1^xix	3.287 (3)
Zr1—O2^xii	2.081 (3)	O2—Cs1^xvi	3.647 (3)
Zr1—O1	2.093 (3)	O3—Yb2^xvi	2.107 (3)
Zr1—O1^xiii	2.093 (3)	O3—Zr2^xvi	2.107 (3)
Zr1—O1^xiv	2.093 (3)	O3—Cs2^xix	3.036 (3)
Zr1—Cs2^xv	3.8269 (11)	O3—Cs1^xix	3.589 (3)
Zr1—Cs1^xvi	4.0539 (3)	O4—Cs1^xix	3.238 (3)
Zr1—Cs1^xvii	4.0539 (3)	O4—Cs2^xix	3.239 (3)
Zr1—Cs1^xviii	4.0539 (3)	O4—Cs2^xx	3.322 (3)
O1^i—Cs1—O1^ii	87.69 (8)	O2^xii—Zr1—Cs1^xvi	132.49 (9)
O1^i—Cs1—O1^iii	87.69 (8)	O1—Zr1—Cs1^xvi	49.42 (8)
O1^ii—Cs1—O1^iii	87.69 (8)	O1^xiii—Zr1—Cs1^xvi	132.08 (8)
O1^i—Cs1—O4^iv	83.42 (8)	O1^xiv—Zr1—Cs1^xvi	110.03 (8)
O1^ii—Cs1—O4^iv	101.96 (8)	Cs2^xv—Zr1—Cs1^xvi	78.080 (9)
O1^iii—Cs1—O4^iv	166.56 (7)	O2^x—Zr1—Cs1^xvii	53.80 (9)
O1^i—Cs1—O4^v	166.56 (7)	O2^xi—Zr1—Cs1^xvii	132.49 (9)
O1^ii—Cs1—O4^v	83.42 (8)	O2^xii—Zr1—Cs1^xvii	63.74 (9)
O1^iii—Cs1—O4^v	101.96 (8)	O1—Zr1—Cs1^xvii	110.03 (8)
O4^iv—Cs1—O4^v	88.57 (8)	O1^xiii—Zr1—Cs1^xvii	49.42 (8)
O1^i—Cs1—O4^vi	101.96 (8)	O1^xiv—Zr1—Cs1^xvii	132.08 (8)
O1^ii—Cs1—O4^vi	166.56 (7)	Cs2^xv—Zr1—Cs1^xvii	78.080 (9)
O1^iii—Cs1—O4^vi	83.42 (8)	Cs1^xvi—Zr1—Cs1^xvii	115.849 (6)
O4^iv—Cs1—O4^vi	88.57 (8)	O2^x—Zr1—Cs1^xviii	132.49 (9)
O4^v—Cs1—O4^vi	88.57 (8)	O2^xi—Zr1—Cs1^xviii	63.74 (9)
O1^i—Cs1—O2^iv	82.48 (8)	O2^xii—Zr1—Cs1^xviii	53.80 (9)
O1^ii—Cs1—O2^iv	57.22 (7)	O1—Zr1—Cs1^xviii	132.08 (8)
O1^iii—Cs1—O2^iv	143.73 (8)	O1^xiii—Zr1—Cs1^xviii	110.03 (8)
O4^iv—Cs1—O2^iv	44.74 (8)	O1^xiv—Zr1—Cs1^xviii	49.42 (8)
O4^v—Cs1—O2^iv	84.23 (8)	Cs2^xv—Zr1—Cs1^xviii	78.080 (9)
O4^vi—Cs1—O2^iv	132.75 (8)	Cs1^xvi—Zr1—Cs1^xviii	115.849 (6)
O1^i—Cs1—O2^vi	57.22 (7)	Cs1^xvii—Zr1—Cs1^xviii	115.849 (6)
O1^ii—Cs1—O2^vi	143.73 (8)	O3^i—Zr2—O3^ii	90.80 (12)
O1^iii—Cs1—O2^vi	82.48 (8)	O3^i—Zr2—O3^iii	90.80 (12)
O4^iv—Cs1—O2^vi	84.23 (8)	O3^ii—Zr2—O3^iii	90.80 (12)
O4^v—Cs1—O2^vi	132.75 (8)	O3^i—Zr2—O4^xiii	96.07 (12)
O4^vi—Cs1—O2^vi	44.74 (8)	O3^ii—Zr2—O4^xiii	171.83 (11)
O2^iv—Cs1—O2^vi	119.453 (15)	O3^iii—Zr2—O4^xiii	84.70 (11)
O1^i—Cs1—O2^v	143.73 (8)	O3^i—Zr2—O4	84.70 (11)
O1^ii—Cs1—O2^v	82.48 (8)	O3^ii—Zr2—O4	96.07 (12)
O1^iii—Cs1—O2^v	57.22 (7)	O3^iii—Zr2—O4	171.83 (11)
O4^iv—Cs1—O2^v	132.75 (8)	O4^xiii—Zr2—O4	89.00 (11)
O4^v—Cs1—O2^v	44.74 (8)	O3^i—Zr2—O4^xiv	171.83 (11)
O4^vi—Cs1—O2^v	84.23 (8)	O3^ii—Zr2—O4^xiv	84.70 (11)
O2^iv—Cs1—O2^v	119.453 (15)	O3^iii—Zr2—O4^xiv	96.07 (12)
O2^vi—Cs1—O2^v	119.453 (15)	O4^xiii—Zr2—O4^xiv	89.00 (11)
O1^i—Cs1—P1^iv	94.86 (6)	O4—Zr2—O4^xiv	89.00 (11)
O1^ii—Cs1—P1^iv	79.80 (6)	O3^i—Zr2—Cs2^xix	50.42 (8)
O1^iii—Cs1—P1^iv	167.10 (6)	O3^ii—Zr2—Cs2^xix	129.97 (9)
O4^iv—Cs1—P1^iv	25.44 (6)	O3^iii—Zr2—Cs2^xix	116.02 (9)
O4^v—Cs1—P1^iv	73.69 (6)	O4^xiii—Zr2—Cs2^xix	58.19 (9)
O4^vi—Cs1—P1^iv	108.31 (6)	O4—Zr2—Cs2^xix	55.97 (9)
O2^iv—Cs1—P1^iv	25.48 (6)	O4^xiv—Zr2—Cs2^xix	128.94 (8)
O2^vi—Cs1—P1^iv	109.51 (6)	O3^i—Zr2—Cs2^xx	116.02 (9)
O2^v—Cs1—P1^iv	117.34 (6)	O3^ii—Zr2—Cs2^xx	50.42 (8)
O1^i—Cs1—P1^vi	79.80 (6)	O3^iii—Zr2—Cs2^xx	129.97 (9)
O1^ii—Cs1—P1^vi	167.10 (6)	O4^xiii—Zr2—Cs2^xx	128.94 (8)
O1^iii—Cs1—P1^vi	94.86 (6)	O4—Zr2—Cs2^xx	58.19 (9)
O4^iv—Cs1—P1^vi	73.69 (6)	O4^xiv—Zr2—Cs2^xx	55.97 (9)
O4^v—Cs1—P1^vi	108.31 (6)	Cs2^xix—Zr2—Cs2^xx	113.491 (6)
O4^vi—Cs1—P1^vi	25.44 (6)	O3^i—Zr2—Cs2^xxi	129.97 (9)
O2^iv—Cs1—P1^vi	117.34 (6)	O3^ii—Zr2—Cs2^xxi	116.02 (9)
O2^vi—Cs1—P1^vi	25.48 (6)	O3^iii—Zr2—Cs2^xxi	50.42 (8)
O2^v—Cs1—P1^vi	109.51 (6)	O4^xiii—Zr2—Cs2^xxi	55.97 (9)
P1^iv—Cs1—P1^vi	98.03 (3)	O4—Zr2—Cs2^xxi	128.94 (8)
O1^i—Cs1—P1^v	167.10 (6)	O4^xiv—Zr2—Cs2^xxi	58.19 (9)
O1^ii—Cs1—P1^v	94.86 (6)	Cs2^xix—Zr2—Cs2^xxi	113.491 (6)
O1^iii—Cs1—P1^v	79.80 (6)	Cs2^xx—Zr2—Cs2^xxi	113.491 (6)
O4^iv—Cs1—P1^v	108.31 (6)	O3^i—Zr2—Cs1^xix	49.90 (8)
O4^v—Cs1—P1^v	25.44 (6)	O3^ii—Zr2—Cs1^xix	78.40 (9)
O4^vi—Cs1—P1^v	73.69 (6)	O3^iii—Zr2—Cs1^xix	138.35 (9)
O2^iv—Cs1—P1^v	109.51 (6)	O4^xiii—Zr2—Cs1^xix	109.44 (9)
O2^vi—Cs1—P1^v	117.34 (6)	O4—Zr2—Cs1^xix	40.01 (8)
O2^v—Cs1—P1^v	25.48 (6)	O4^xiv—Zr2—Cs1^xix	122.28 (9)
P1^iv—Cs1—P1^v	98.03 (3)	Cs2^xix—Zr2—Cs1^xix	53.119 (13)
P1^vi—Cs1—P1^v	98.03 (3)	Cs2^xx—Zr2—Cs1^xix	71.312 (12)
O3^v—Cs2—O3^iv	99.38 (8)	Cs2^xxi—Zr2—Cs1^xix	164.863 (12)
O3^v—Cs2—O3^vi	99.38 (8)	O3^i—Zr2—Cs1^xx	138.35 (9)
O3^iv—Cs2—O3^vi	99.38 (8)	O3^ii—Zr2—Cs1^xx	49.90 (8)
O3^v—Cs2—O2^vii	151.19 (8)	O3^iii—Zr2—Cs1^xx	78.40 (9)
O3^iv—Cs2—O2^vii	99.17 (8)	O4^xiii—Zr2—Cs1^xx	122.28 (9)
O3^vi—Cs2—O2^vii	99.10 (9)	O4—Zr2—Cs1^xx	109.44 (9)
O3^v—Cs2—O2^viii	99.10 (9)	O4^xiv—Zr2—Cs1^xx	40.01 (8)
O3^iv—Cs2—O2^viii	151.19 (8)	Cs2^xix—Zr2—Cs1^xx	164.863 (12)
O3^vi—Cs2—O2^viii	99.17 (8)	Cs2^xx—Zr2—Cs1^xx	53.119 (13)
O2^vii—Cs2—O2^viii	56.13 (10)	Cs2^xxi—Zr2—Cs1^xx	71.312 (12)
O3^v—Cs2—O2^ix	99.17 (8)	Cs1^xix—Zr2—Cs1^xx	119.6740 (10)
O3^iv—Cs2—O2^ix	99.10 (9)	O3^i—Zr2—Cs1^xxi	78.40 (9)
O3^vi—Cs2—O2^ix	151.19 (8)	O3^ii—Zr2—Cs1^xxi	138.35 (9)
O2^vii—Cs2—O2^ix	56.13 (10)	O3^iii—Zr2—Cs1^xxi	49.90 (8)
O2^viii—Cs2—O2^ix	56.13 (10)	O4^xiii—Zr2—Cs1^xxi	40.01 (8)
O3^v—Cs2—O4^iv	115.29 (9)	O4—Zr2—Cs1^xxi	122.28 (9)
O3^iv—Cs2—O4^iv	47.14 (8)	O4^xiv—Zr2—Cs1^xxi	109.44 (9)
O3^vi—Cs2—O4^iv	53.94 (8)	Cs2^xix—Zr2—Cs1^xxi	71.312 (12)
O2^vii—Cs2—O4^iv	93.46 (8)	Cs2^xx—Zr2—Cs1^xxi	164.863 (12)
O2^viii—Cs2—O4^iv	138.07 (8)	Cs2^xxi—Zr2—Cs1^xxi	53.119 (13)
O2^ix—Cs2—O4^iv	133.36 (8)	Cs1^xix—Zr2—Cs1^xxi	119.6740 (10)
O3^v—Cs2—O4^vi	53.94 (8)	Cs1^xx—Zr2—Cs1^xxi	119.6740 (10)
O3^iv—Cs2—O4^vi	115.29 (9)	O1—P1—O3	110.99 (17)
O3^vi—Cs2—O4^vi	47.14 (8)	O1—P1—O4	110.04 (17)
O2^vii—Cs2—O4^vi	133.36 (8)	O3—P1—O4	110.15 (18)
O2^viii—Cs2—O4^vi	93.46 (8)	O1—P1—O2	109.16 (18)
O2^ix—Cs2—O4^vi	138.07 (8)	O3—P1—O2	108.61 (18)
O4^iv—Cs2—O4^vi	88.54 (8)	O4—P1—O2	107.83 (18)
O3^v—Cs2—O4^v	47.14 (8)	O1—P1—Cs1^xix	170.80 (13)
O3^iv—Cs2—O4^v	53.94 (8)	O3—P1—Cs1^xix	78.20 (12)
O3^vi—Cs2—O4^v	115.29 (9)	O4—P1—Cs1^xix	65.00 (12)
O2^vii—Cs2—O4^v	138.07 (8)	O2—P1—Cs1^xix	66.79 (13)
O2^viii—Cs2—O4^v	133.36 (8)	O1—P1—Cs2^xx	83.10 (12)
O2^ix—Cs2—O4^v	93.46 (8)	O3—P1—Cs2^xx	165.07 (13)
O4^iv—Cs2—O4^v	88.54 (8)	O4—P1—Cs2^xx	67.48 (12)
O4^vi—Cs2—O4^v	88.54 (8)	O2—P1—Cs2^xx	60.28 (13)
O3^v—Cs2—O4^vii	158.53 (8)	Cs1^xix—P1—Cs2^xx	87.78 (3)
O3^iv—Cs2—O4^vii	85.52 (7)	O1—P1—Cs2^xix	121.97 (12)
O3^vi—Cs2—O4^vii	59.14 (8)	O3—P1—Cs2^xix	51.41 (12)
O2^vii—Cs2—O4^vii	45.17 (8)	O4—P1—Cs2^xix	59.14 (13)
O2^viii—Cs2—O4^vii	85.30 (8)	O2—P1—Cs2^xix	128.76 (13)
O2^ix—Cs2—O4^vii	100.67 (8)	Cs1^xix—P1—Cs2^xix	63.11 (2)
O4^iv—Cs2—O4^vii	54.01 (11)	Cs2^xx—P1—Cs2^xix	125.90 (3)
O4^vi—Cs2—O4^vii	105.023 (11)	O1—P1—Cs1^xvi	47.77 (12)
O4^v—Cs2—O4^vii	138.81 (6)	O3—P1—Cs1^xvi	103.21 (12)
O3^v—Cs2—O4^viii	59.14 (8)	O4—P1—Cs1^xvi	145.64 (13)
O3^iv—Cs2—O4^viii	158.53 (8)	O2—P1—Cs1^xvi	67.61 (13)
O3^vi—Cs2—O4^viii	85.52 (7)	Cs1^xix—P1—Cs1^xvi	132.05 (3)
O2^vii—Cs2—O4^viii	100.67 (8)	Cs2^xx—P1—Cs1^xvi	82.32 (2)
O2^viii—Cs2—O4^viii	45.17 (8)	Cs2^xix—P1—Cs1^xvi	151.05 (3)
O2^ix—Cs2—O4^viii	85.30 (8)	P1—O1—Zr1	138.46 (18)
O4^iv—Cs2—O4^viii	138.81 (6)	P1—O1—Cs1^xvi	110.93 (15)
O4^vi—Cs2—O4^viii	54.01 (11)	Zr1—O1—Cs1^xvi	100.02 (10)
O4^v—Cs2—O4^viii	105.023 (11)	P1—O1—Cs2^xx	72.82 (11)
O4^vii—Cs2—O4^viii	114.48 (4)	Zr1—O1—Cs2^xx	134.17 (12)
O3^v—Cs2—O4^ix	85.52 (7)	Cs1^xvi—O1—Cs2^xx	92.38 (7)
O3^iv—Cs2—O4^ix	59.14 (8)	P1—O2—Yb1^xxii	171.8 (2)
O3^vi—Cs2—O4^ix	158.53 (8)	P1—O2—Zr1^xxii	171.8 (2)
O2^vii—Cs2—O4^ix	85.30 (8)	P1—O2—Cs2^xx	94.44 (14)
O2^viii—Cs2—O4^ix	100.67 (8)	Yb1^xxii—O2—Cs2^xx	92.33 (12)
O2^ix—Cs2—O4^ix	45.17 (8)	Zr1^xxii—O2—Cs2^xx	92.33 (12)
O4^iv—Cs2—O4^ix	105.023 (11)	P1—O2—Cs1^xix	87.72 (14)
O4^vi—Cs2—O4^ix	138.81 (6)	Yb1^xxii—O2—Cs1^xix	95.47 (11)
O4^v—Cs2—O4^ix	54.01 (11)	Zr1^xxii—O2—Cs1^xix	95.47 (11)
O4^vii—Cs2—O4^ix	114.48 (4)	Cs2^xx—O2—Cs1^xix	101.45 (9)
O4^viii—Cs2—O4^ix	114.48 (4)	P1—O2—Cs1^xvi	89.43 (13)
O2^x—Zr1—O2^xi	90.05 (13)	Yb1^xxii—O2—Cs1^xvi	85.48 (10)
O2^x—Zr1—O2^xii	90.05 (13)	Zr1^xxii—O2—Cs1^xvi	85.48 (10)
O2^xi—Zr1—O2^xii	90.05 (13)	Cs2^xx—O2—Cs1^xvi	93.98 (8)
O2^x—Zr1—O1	86.11 (12)	Cs1^xix—O2—Cs1^xvi	164.48 (11)
O2^xi—Zr1—O1	94.86 (12)	P1—O3—Yb2^xvi	155.9 (2)
O2^xii—Zr1—O1	173.76 (12)	P1—O3—Zr2^xvi	155.9 (2)
O2^x—Zr1—O1^xiii	94.86 (12)	P1—O3—Cs2^xix	105.33 (15)
O2^xi—Zr1—O1^xiii	173.76 (12)	Yb2^xvi—O3—Cs2^xix	97.24 (11)
O2^xii—Zr1—O1^xiii	86.11 (12)	Zr2^xvi—O3—Cs2^xix	97.24 (11)
O1—Zr1—O1^xiii	89.31 (12)	P1—O3—Cs1^xix	77.06 (13)
O2^x—Zr1—O1^xiv	173.76 (12)	Yb2^xvi—O3—Cs1^xix	103.42 (10)
O2^xi—Zr1—O1^xiv	86.11 (12)	Zr2^xvi—O3—Cs1^xix	103.42 (10)
O2^xii—Zr1—O1^xiv	94.86 (12)	Cs2^xix—O3—Cs1^xix	70.13 (6)
O1—Zr1—O1^xiv	89.31 (12)	P1—O4—Zr2	155.41 (19)
O1^xiii—Zr1—O1^xiv	89.31 (12)	P1—O4—Cs1^xix	89.57 (13)
O2^x—Zr1—Cs2^xv	54.77 (9)	Zr2—O4—Cs1^xix	115.02 (11)
O2^xi—Zr1—Cs2^xv	54.77 (9)	P1—O4—Cs2^xix	96.86 (15)
O2^xii—Zr1—Cs2^xv	54.77 (9)	Zr2—O4—Cs2^xix	91.08 (10)
O1—Zr1—Cs2^xv	125.75 (9)	Cs1^xix—O4—Cs2^xix	72.56 (7)
O1^xiii—Zr1—Cs2^xv	125.75 (9)	P1—O4—Cs2^xx	87.25 (13)
O1^xiv—Zr1—Cs2^xv	125.75 (9)	Zr2—O4—Cs2^xx	88.86 (10)
O2^x—Zr1—Cs1^xvi	63.74 (9)	Cs1^xix—O4—Cs2^xx	98.42 (8)
O2^xi—Zr1—Cs1^xvi	53.80 (9)	Cs2^xix—O4—Cs2^xx	169.99 (10)

Symmetry codes: (i) y+1/2, −z+1/2, −x+1; (ii) −x+1, y+1/2, −z+1/2; (iii) −z+1/2, −x+1, y+1/2; (iv) −x+3/2, −y+1, z+1/2; (v) z+1/2, −x+3/2, −y+1; (vi) −y+1, z+1/2, −x+3/2; (vii) −y+3/2, −z+1, x+1/2; (viii) −z+1, x+1/2, −y+3/2; (ix) x+1/2, −y+3/2, −z+1; (x) −y+1/2, −z, x−1/2; (xi) x−1/2, −y+1/2, −z; (xii) −z, x−1/2, −y+1/2; (xiii) y, z, x; (xiv) z, x, y; (xv) x−1, y−1, z−1; (xvi) −x+1, y−1/2, −z+1/2; (xvii) x−1/2, −y+1/2, −z+1; (xviii) −x+1/2, −y+1, z−1/2; (xix) −x+3/2, −y+1, z−1/2; (xx) x−1/2, −y+3/2, −z+1; (xxi) −x+1, y−1/2, −z+3/2; (xxii) x+1/2, −y+1/2, −z.

(CsLuZrP)

Crystal data

Lu0.625O12P3Zr1.375·0.985(Cs)·0.640(Cs)	Dx = 4.362 Mg m^−3
Mr = 735.89	Mo Kα radiation, λ = 0.71073 Å
Cubic, P213	Cell parameters from 3891 reflections
Hall symbol: P 2ac 2ab 3	θ = 2.8–30.0°
a = 10.38651 (17) Å	µ = 12.46 mm^−1
V = 1120.49 (3) Å^3	T = 293 K
Z = 4	Tetrahedron, colourless
F(000) = 1319.3	0.08 × 0.07 × 0.06 mm

Data collection

XCalibur-3 diffractometer	1104 independent reflections
Radiation source: fine focus sealed tube	1053 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.026
ϕ and ω scans	θmax = 30.0°, θmin = 2.8°
Absorption correction: multi-scan [c.f. r.h. blessing, acta cryst. (1995), a51, 33-38]	h = −14→8
Tmin = 0.337, Tmax = 0.423	k = −13→10
3891 measured reflections	l = −8→13

Refinement

Refinement on F^2	Secondary atom site location: difference Fourier map
Least-squares matrix: full	w = 1/[σ^2(Fo^2) + (0.0158P)^2] where P = (Fo^2 + 2Fc^2)/3
R[F^2 > 2σ(F^2)] = 0.016	(Δ/σ)max = 0.001
wR(F^2) = 0.033	Δρmax = 0.49 e Å^−3
S = 1.09	Δρmin = −0.48 e Å^−3
1104 reflections	Extinction correction: SHELXL, Fc^*=kFc[1+0.001xFc^2λ^3/sin(2θ)]^-1/4
65 parameters	Extinction coefficient: 0.00084 (15)
3 restraints	Absolute structure: Flack H D (1983), Acta Cryst. A39, 876-881
Primary atom site location: structure-invariant direct methods	Absolute structure parameter: 0.014 (16)

Special details

Geometry. All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell e.s.d.'s are taken into account individually in the estimation of e.s.d.'s in distances, angles and torsion angles; correlations between e.s.d.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s. planes.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq	Occ. (<1)
Cs1	0.71340 (3)	0.71340 (3)	0.71340 (3)	0.01932 (12)	0.9853 (19)
Cs2	0.92876 (3)	0.92876 (3)	0.92876 (3)	0.01340 (16)	0.6412 (15)
Zr1	0.14267 (3)	0.14267 (3)	0.14267 (3)	0.00908 (11)	0.778 (2)
Zr2	0.41389 (2)	0.41389 (2)	0.41389 (2)	0.00936 (10)	0.5962 (9)
Lu1	0.14267 (3)	0.14267 (3)	0.14267 (3)	0.00908 (11)	0.222 (2)
Lu2	0.41389 (2)	0.41389 (2)	0.41389 (2)	0.00936 (10)	0.4037 (9)
P1	0.45795 (8)	0.23029 (9)	0.12443 (8)	0.00892 (18)
O1	0.3143 (2)	0.2301 (2)	0.0844 (3)	0.0156 (5)
O2	0.5374 (3)	0.2954 (3)	0.0177 (3)	0.0168 (5)
O3	0.5066 (3)	0.0920 (3)	0.1436 (3)	0.0169 (5)
O4	0.4763 (2)	0.3085 (3)	0.2486 (2)	0.0158 (6)

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Cs1	0.01932 (12)	0.01932 (12)	0.01932 (12)	0.00271 (10)	0.00271 (10)	0.00271 (10)
Cs2	0.01340 (16)	0.01340 (16)	0.01340 (16)	−0.00105 (12)	−0.00105 (12)	−0.00105 (12)
Zr1	0.00908 (11)	0.00908 (11)	0.00908 (11)	0.00072 (9)	0.00072 (9)	0.00072 (9)
Zr2	0.00936 (10)	0.00936 (10)	0.00936 (10)	−0.00052 (8)	−0.00052 (8)	−0.00052 (8)
Lu1	0.00908 (11)	0.00908 (11)	0.00908 (11)	0.00072 (9)	0.00072 (9)	0.00072 (9)
Lu2	0.00936 (10)	0.00936 (10)	0.00936 (10)	−0.00052 (8)	−0.00052 (8)	−0.00052 (8)
P1	0.0087 (4)	0.0098 (4)	0.0083 (4)	0.0000 (3)	0.0008 (3)	−0.0001 (3)
O1	0.0122 (12)	0.0183 (13)	0.0164 (13)	−0.0023 (9)	−0.0025 (10)	0.0005 (11)
O2	0.0187 (14)	0.0159 (13)	0.0159 (13)	−0.0014 (11)	0.0077 (10)	0.0013 (11)
O3	0.0198 (13)	0.0133 (12)	0.0177 (13)	0.0045 (11)	−0.0006 (11)	0.0021 (10)
O4	0.0154 (13)	0.0204 (14)	0.0115 (12)	−0.0011 (10)	−0.0013 (10)	−0.0045 (10)

Geometric parameters (Å, º)

Cs1—O1^i	3.111 (3)	Zr2—O3^i	2.112 (3)
Cs1—O1^ii	3.111 (3)	Zr2—O3^ii	2.112 (3)
Cs1—O1^iii	3.111 (3)	Zr2—O3^iii	2.112 (3)
Cs1—O4^iv	3.251 (3)	Zr2—O4^x	2.137 (3)
Cs1—O4^v	3.251 (3)	Zr2—O4	2.137 (3)
Cs1—O4^vi	3.251 (3)	Zr2—O4^xi	2.137 (3)
Cs1—O2^vi	3.293 (3)	Zr2—Cs2^xix	3.9193 (2)
Cs1—O2^iv	3.293 (3)	Zr2—Cs2^xx	3.9193 (2)
Cs1—O2^v	3.293 (3)	Zr2—Cs2^xxi	3.9193 (2)
Cs1—P1^iv	3.5845 (9)	Zr2—Cs1^xix	4.5902 (3)
Cs1—P1^vi	3.5845 (9)	Zr2—Cs1^xx	4.5902 (3)
Cs1—P1^v	3.5845 (9)	Zr2—Cs1^xxi	4.5902 (3)
Cs2—O3^v	3.045 (3)	P1—O3	1.535 (3)
Cs2—O3^vi	3.045 (3)	P1—O4	1.536 (3)
Cs2—O3^iv	3.045 (3)	P1—O2	1.539 (3)
Cs2—O2^vii	3.129 (3)	P1—O1	1.549 (3)
Cs2—O2^viii	3.129 (3)	P1—Cs1^xix	3.5845 (9)
Cs2—O2^ix	3.129 (3)	P1—Cs2^xx	3.5970 (9)
Cs2—O4^iv	3.247 (3)	P1—Cs2^xix	3.7557 (10)
Cs2—O4^v	3.247 (3)	P1—Cs1^xviii	3.9382 (9)
Cs2—O4^vi	3.247 (3)	O1—Cs1^xviii	3.111 (3)
Cs2—O4^vii	3.329 (3)	O1—Cs2^xx	3.739 (3)
Cs2—O4^ix	3.329 (3)	O2—Lu1^xxii	2.094 (3)
Cs2—O4^viii	3.329 (3)	O2—Zr1^xxii	2.094 (3)
Zr1—O1^x	2.090 (3)	O2—Cs2^xx	3.129 (3)
Zr1—O1	2.090 (3)	O2—Cs1^xix	3.293 (3)
Zr1—O1^xi	2.090 (3)	O2—Cs1^xviii	3.643 (3)
Zr1—O2^xii	2.094 (3)	O3—Lu2^xviii	2.112 (3)
Zr1—O2^xiii	2.094 (3)	O3—Zr2^xviii	2.112 (3)
Zr1—O2^xiv	2.094 (3)	O3—Cs2^xix	3.045 (3)
Zr1—Cs2^xv	3.8483 (7)	O3—Cs1^xix	3.615 (3)
Zr1—Cs1^xvi	4.0561 (2)	O4—Cs2^xix	3.247 (3)
Zr1—Cs1^xvii	4.0561 (2)	O4—Cs1^xix	3.251 (3)
Zr1—Cs1^xviii	4.0561 (2)	O4—Cs2^xx	3.329 (3)
O1^i—Cs1—O1^ii	88.21 (7)	O1^xi—Zr1—Cs1^xvi	132.05 (7)
O1^i—Cs1—O1^iii	88.21 (7)	O2^xii—Zr1—Cs1^xvi	53.95 (8)
O1^ii—Cs1—O1^iii	88.21 (7)	O2^xiii—Zr1—Cs1^xvi	63.55 (8)
O1^i—Cs1—O4^iv	83.42 (7)	O2^xiv—Zr1—Cs1^xvi	131.90 (7)
O1^ii—Cs1—O4^iv	101.97 (6)	Cs2^xv—Zr1—Cs1^xvi	77.933 (6)
O1^iii—Cs1—O4^iv	166.56 (6)	O1^x—Zr1—Cs1^xvii	110.40 (7)
O1^i—Cs1—O4^v	166.56 (6)	O1—Zr1—Cs1^xvii	132.05 (7)
O1^ii—Cs1—O4^v	83.42 (7)	O1^xi—Zr1—Cs1^xvii	48.93 (7)
O1^iii—Cs1—O4^v	101.97 (6)	O2^xii—Zr1—Cs1^xvii	131.90 (7)
O4^iv—Cs1—O4^v	88.04 (7)	O2^xiii—Zr1—Cs1^xvii	53.95 (8)
O1^i—Cs1—O4^vi	101.97 (6)	O2^xiv—Zr1—Cs1^xvii	63.55 (8)
O1^ii—Cs1—O4^vi	166.56 (6)	Cs2^xv—Zr1—Cs1^xvii	77.933 (6)
O1^iii—Cs1—O4^vi	83.42 (7)	Cs1^xvi—Zr1—Cs1^xvii	115.750 (4)
O4^iv—Cs1—O4^vi	88.04 (7)	O1^x—Zr1—Cs1^xviii	132.05 (7)
O4^v—Cs1—O4^vi	88.04 (7)	O1—Zr1—Cs1^xviii	48.93 (7)
O1^i—Cs1—O2^vi	57.36 (6)	O1^xi—Zr1—Cs1^xviii	110.40 (7)
O1^ii—Cs1—O2^vi	144.44 (7)	O2^xii—Zr1—Cs1^xviii	63.55 (8)
O1^iii—Cs1—O2^vi	82.60 (6)	O2^xiii—Zr1—Cs1^xviii	131.90 (8)
O4^iv—Cs1—O2^vi	84.03 (6)	O2^xiv—Zr1—Cs1^xviii	53.95 (8)
O4^v—Cs1—O2^vi	132.07 (7)	Cs2^xv—Zr1—Cs1^xviii	77.933 (6)
O4^vi—Cs1—O2^vi	44.62 (6)	Cs1^xvi—Zr1—Cs1^xviii	115.750 (4)
O1^i—Cs1—O2^iv	82.60 (6)	Cs1^xvii—Zr1—Cs1^xviii	115.750 (4)
O1^ii—Cs1—O2^iv	57.36 (6)	O3^i—Zr2—O3^ii	90.89 (10)
O1^iii—Cs1—O2^iv	144.44 (7)	O3^i—Zr2—O3^iii	90.89 (10)
O4^iv—Cs1—O2^iv	44.62 (6)	O3^ii—Zr2—O3^iii	90.89 (10)
O4^v—Cs1—O2^iv	84.03 (6)	O3^i—Zr2—O4^x	95.91 (10)
O4^vi—Cs1—O2^iv	132.07 (7)	O3^ii—Zr2—O4^x	171.81 (10)
O2^vi—Cs1—O2^iv	119.344 (13)	O3^iii—Zr2—O4^x	84.47 (10)
O1^i—Cs1—O2^v	144.44 (7)	O3^i—Zr2—O4	84.47 (10)
O1^ii—Cs1—O2^v	82.60 (6)	O3^ii—Zr2—O4	95.91 (10)
O1^iii—Cs1—O2^v	57.36 (6)	O3^iii—Zr2—O4	171.81 (10)
O4^iv—Cs1—O2^v	132.07 (7)	O4^x—Zr2—O4	89.30 (10)
O4^v—Cs1—O2^v	44.62 (6)	O3^i—Zr2—O4^xi	171.81 (10)
O4^vi—Cs1—O2^v	84.03 (6)	O3^ii—Zr2—O4^xi	84.47 (10)
O2^vi—Cs1—O2^v	119.344 (13)	O3^iii—Zr2—O4^xi	95.91 (10)
O2^iv—Cs1—O2^v	119.344 (13)	O4^x—Zr2—O4^xi	89.30 (10)
O1^i—Cs1—P1^iv	94.88 (5)	O4—Zr2—O4^xi	89.30 (10)
O1^ii—Cs1—P1^iv	79.79 (5)	O3^i—Zr2—Cs2^xix	50.41 (7)
O1^iii—Cs1—P1^iv	167.49 (5)	O3^ii—Zr2—Cs2^xix	130.05 (7)
O4^iv—Cs1—P1^iv	25.38 (5)	O3^iii—Zr2—Cs2^xix	116.00 (7)
O4^v—Cs1—P1^iv	73.33 (5)	O4^x—Zr2—Cs2^xix	58.14 (7)
O4^vi—Cs1—P1^iv	107.69 (5)	O4—Zr2—Cs2^xix	55.94 (7)
O2^vi—Cs1—P1^iv	109.27 (5)	O4^xi—Zr2—Cs2^xix	129.11 (7)
O2^iv—Cs1—P1^iv	25.40 (5)	O3^i—Zr2—Cs2^xx	116.00 (7)
O2^v—Cs1—P1^iv	116.90 (5)	O3^ii—Zr2—Cs2^xx	50.41 (7)
O1^i—Cs1—P1^vi	79.79 (5)	O3^iii—Zr2—Cs2^xx	130.05 (7)
O1^ii—Cs1—P1^vi	167.49 (5)	O4^x—Zr2—Cs2^xx	129.11 (7)
O1^iii—Cs1—P1^vi	94.88 (5)	O4—Zr2—Cs2^xx	58.14 (7)
O4^iv—Cs1—P1^vi	73.33 (5)	O4^xi—Zr2—Cs2^xx	55.94 (7)
O4^v—Cs1—P1^vi	107.69 (5)	Cs2^xix—Zr2—Cs2^xx	113.454 (5)
O4^vi—Cs1—P1^vi	25.38 (5)	O3^i—Zr2—Cs2^xxi	130.05 (7)
O2^vi—Cs1—P1^vi	25.40 (5)	O3^ii—Zr2—Cs2^xxi	116.00 (7)
O2^iv—Cs1—P1^vi	116.90 (5)	O3^iii—Zr2—Cs2^xxi	50.41 (7)
O2^v—Cs1—P1^vi	109.27 (5)	O4^x—Zr2—Cs2^xxi	55.94 (7)
P1^iv—Cs1—P1^vi	97.60 (2)	O4—Zr2—Cs2^xxi	129.11 (7)
O1^i—Cs1—P1^v	167.49 (5)	O4^xi—Zr2—Cs2^xxi	58.14 (7)
O1^ii—Cs1—P1^v	94.88 (5)	Cs2^xix—Zr2—Cs2^xxi	113.454 (5)
O1^iii—Cs1—P1^v	79.79 (5)	Cs2^xx—Zr2—Cs2^xxi	113.454 (5)
O4^iv—Cs1—P1^v	107.69 (5)	O3^i—Zr2—Cs1^xix	50.01 (7)
O4^v—Cs1—P1^v	25.38 (5)	O3^ii—Zr2—Cs1^xix	78.13 (8)
O4^vi—Cs1—P1^v	73.33 (5)	O3^iii—Zr2—Cs1^xix	138.44 (7)
O2^vi—Cs1—P1^v	116.90 (5)	O4^x—Zr2—Cs1^xix	109.77 (7)
O2^iv—Cs1—P1^v	109.27 (5)	O4—Zr2—Cs1^xix	39.83 (7)
O2^v—Cs1—P1^v	25.40 (5)	O4^xi—Zr2—Cs1^xix	122.18 (7)
P1^iv—Cs1—P1^v	97.60 (2)	Cs2^xix—Zr2—Cs1^xix	53.463 (9)
P1^vi—Cs1—P1^v	97.60 (2)	Cs2^xx—Zr2—Cs1^xix	71.030 (8)
O3^v—Cs2—O3^vi	99.28 (7)	Cs2^xxi—Zr2—Cs1^xix	165.090 (9)
O3^v—Cs2—O3^iv	99.28 (7)	O3^i—Zr2—Cs1^xx	138.44 (7)
O3^vi—Cs2—O3^iv	99.28 (7)	O3^ii—Zr2—Cs1^xx	50.01 (7)
O3^v—Cs2—O2^vii	151.29 (7)	O3^iii—Zr2—Cs1^xx	78.13 (7)
O3^vi—Cs2—O2^vii	99.11 (7)	O4^x—Zr2—Cs1^xx	122.18 (7)
O3^iv—Cs2—O2^vii	99.29 (7)	O4—Zr2—Cs1^xx	109.77 (7)
O3^v—Cs2—O2^viii	99.11 (7)	O4^xi—Zr2—Cs1^xx	39.83 (7)
O3^vi—Cs2—O2^viii	99.29 (7)	Cs2^xix—Zr2—Cs1^xx	165.090 (9)
O3^iv—Cs2—O2^viii	151.29 (7)	Cs2^xx—Zr2—Cs1^xx	53.463 (9)
O2^vii—Cs2—O2^viii	56.15 (8)	Cs2^xxi—Zr2—Cs1^xx	71.030 (8)
O3^v—Cs2—O2^ix	99.29 (7)	Cs1^xix—Zr2—Cs1^xx	119.6590 (10)
O3^vi—Cs2—O2^ix	151.29 (7)	O3^i—Zr2—Cs1^xxi	78.13 (8)
O3^iv—Cs2—O2^ix	99.11 (7)	O3^ii—Zr2—Cs1^xxi	138.44 (7)
O2^vii—Cs2—O2^ix	56.15 (8)	O3^iii—Zr2—Cs1^xxi	50.01 (7)
O2^viii—Cs2—O2^ix	56.15 (8)	O4^x—Zr2—Cs1^xxi	39.83 (7)
O3^v—Cs2—O4^iv	114.95 (7)	O4—Zr2—Cs1^xxi	122.18 (7)
O3^vi—Cs2—O4^iv	53.87 (7)	O4^xi—Zr2—Cs1^xxi	109.77 (7)
O3^iv—Cs2—O4^iv	47.05 (7)	Cs2^xix—Zr2—Cs1^xxi	71.030 (8)
O2^vii—Cs2—O4^iv	93.71 (7)	Cs2^xx—Zr2—Cs1^xxi	165.090 (9)
O2^viii—Cs2—O4^iv	138.35 (7)	Cs2^xxi—Zr2—Cs1^xxi	53.463 (9)
O2^ix—Cs2—O4^iv	133.46 (7)	Cs1^xix—Zr2—Cs1^xxi	119.6590 (10)
O3^v—Cs2—O4^v	47.05 (7)	Cs1^xx—Zr2—Cs1^xxi	119.6590 (10)
O3^vi—Cs2—O4^v	114.95 (8)	O3—P1—O4	110.18 (16)
O3^iv—Cs2—O4^v	53.87 (7)	O3—P1—O2	109.17 (15)
O2^vii—Cs2—O4^v	138.35 (7)	O4—P1—O2	107.80 (15)
O2^viii—Cs2—O4^v	133.46 (7)	O3—P1—O1	110.54 (14)
O2^ix—Cs2—O4^v	93.71 (7)	O4—P1—O1	110.22 (15)
O4^iv—Cs2—O4^v	88.17 (7)	O2—P1—O1	108.87 (15)
O3^v—Cs2—O4^vi	53.87 (7)	O3—P1—Cs1^xix	78.81 (10)
O3^vi—Cs2—O4^vi	47.05 (7)	O4—P1—Cs1^xix	65.10 (10)
O3^iv—Cs2—O4^vi	114.95 (8)	O2—P1—Cs1^xix	66.63 (11)
O2^vii—Cs2—O4^vi	133.46 (7)	O1—P1—Cs1^xix	170.65 (11)
O2^viii—Cs2—O4^vi	93.71 (7)	O3—P1—Cs2^xx	165.59 (11)
O2^ix—Cs2—O4^vi	138.35 (7)	O4—P1—Cs2^xx	67.59 (11)
O4^iv—Cs2—O4^vi	88.17 (7)	O2—P1—Cs2^xx	60.10 (10)
O4^v—Cs2—O4^vi	88.17 (7)	O1—P1—Cs2^xx	83.02 (10)
O3^v—Cs2—O4^vii	158.42 (7)	Cs1^xix—P1—Cs2^xx	87.66 (2)
O3^vi—Cs2—O4^vii	59.15 (7)	O3—P1—Cs2^xix	51.42 (10)
O3^iv—Cs2—O4^vii	85.66 (7)	O4—P1—Cs2^xix	59.14 (11)
O2^vii—Cs2—O4^vii	45.12 (7)	O2—P1—Cs2^xix	129.19 (11)
O2^viii—Cs2—O4^vii	85.29 (7)	O1—P1—Cs2^xix	121.83 (11)
O2^ix—Cs2—O4^vii	100.64 (7)	Cs1^xix—P1—Cs2^xix	63.667 (18)
O4^iv—Cs2—O4^vii	54.33 (9)	Cs2^xx—P1—Cs2^xix	126.07 (2)
O4^v—Cs2—O4^vii	138.84 (5)	O3—P1—Cs1^xviii	102.86 (11)
O4^vi—Cs2—O4^vii	104.959 (8)	O4—P1—Cs1^xviii	145.87 (11)
O3^v—Cs2—O4^ix	85.66 (7)	O2—P1—Cs1^xviii	67.66 (10)
O3^vi—Cs2—O4^ix	158.42 (7)	O1—P1—Cs1^xviii	47.58 (10)
O3^iv—Cs2—O4^ix	59.15 (7)	Cs1^xix—P1—Cs1^xviii	131.86 (2)
O2^vii—Cs2—O4^ix	85.29 (7)	Cs2^xx—P1—Cs1^xviii	82.469 (19)
O2^viii—Cs2—O4^ix	100.64 (7)	Cs2^xix—P1—Cs1^xviii	150.68 (3)
O2^ix—Cs2—O4^ix	45.12 (7)	P1—O1—Zr1	138.09 (16)
O4^iv—Cs2—O4^ix	104.959 (8)	P1—O1—Cs1^xviii	110.86 (13)
O4^v—Cs2—O4^ix	54.33 (9)	Zr1—O1—Cs1^xviii	100.64 (9)
O4^vi—Cs2—O4^ix	138.84 (5)	P1—O1—Cs2^xx	72.70 (10)
O4^vii—Cs2—O4^ix	114.46 (3)	Zr1—O1—Cs2^xx	133.90 (10)
O3^v—Cs2—O4^viii	59.15 (7)	Cs1^xviii—O1—Cs2^xx	92.64 (6)
O3^vi—Cs2—O4^viii	85.66 (7)	P1—O2—Lu1^xxii	171.22 (17)
O3^iv—Cs2—O4^viii	158.42 (7)	P1—O2—Zr1^xxii	171.22 (17)
O2^vii—Cs2—O4^viii	100.64 (7)	P1—O2—Cs2^xx	94.66 (11)
O2^viii—Cs2—O4^viii	45.12 (7)	Lu1^xxii—O2—Cs2^xx	92.79 (9)
O2^ix—Cs2—O4^viii	85.29 (7)	Zr1^xxii—O2—Cs2^xx	92.79 (9)
O4^iv—Cs2—O4^viii	138.84 (5)	P1—O2—Cs1^xix	87.97 (12)
O4^v—Cs2—O4^viii	104.959 (8)	Lu1^xxii—O2—Cs1^xix	95.10 (9)
O4^vi—Cs2—O4^viii	54.33 (9)	Zr1^xxii—O2—Cs1^xix	95.10 (9)
O4^vii—Cs2—O4^viii	114.46 (3)	Cs2^xx—O2—Cs1^xix	101.49 (7)
O4^ix—Cs2—O4^viii	114.46 (3)	P1—O2—Cs1^xviii	89.34 (11)
O1^x—Zr1—O1	90.12 (11)	Lu1^xxii—O2—Cs1^xviii	85.48 (8)
O1^x—Zr1—O1^xi	90.12 (11)	Zr1^xxii—O2—Cs1^xviii	85.48 (8)
O1—Zr1—O1^xi	90.12 (11)	Cs2^xx—O2—Cs1^xviii	94.21 (7)
O1^x—Zr1—O2^xii	94.69 (10)	Cs1^xix—O2—Cs1^xviii	164.23 (9)
O1—Zr1—O2^xii	86.14 (10)	P1—O3—Lu2^xviii	155.69 (18)
O1^xi—Zr1—O2^xii	173.91 (10)	P1—O3—Zr2^xviii	155.69 (18)
O1^x—Zr1—O2^xiii	86.14 (10)	P1—O3—Cs2^xix	105.37 (13)
O1—Zr1—O2^xiii	173.91 (10)	Lu2^xviii—O3—Cs2^xix	97.27 (9)
O1^xi—Zr1—O2^xiii	94.69 (10)	Zr2^xviii—O3—Cs2^xix	97.27 (9)
O2^xii—Zr1—O2^xiii	89.38 (10)	P1—O3—Cs1^xix	76.58 (10)
O1^x—Zr1—O2^xiv	173.91 (10)	Lu2^xviii—O3—Cs1^xix	103.40 (9)
O1—Zr1—O2^xiv	94.69 (10)	Zr2^xviii—O3—Cs1^xix	103.40 (9)
O1^xi—Zr1—O2^xiv	86.14 (10)	Cs2^xix—O3—Cs1^xix	70.55 (5)
O2^xii—Zr1—O2^xiv	89.38 (10)	P1—O4—Zr2	155.19 (16)
O2^xiii—Zr1—O2^xiv	89.38 (10)	P1—O4—Cs2^xix	96.90 (12)
O1^x—Zr1—Cs2^xv	125.18 (7)	Zr2—O4—Cs2^xix	91.03 (9)
O1—Zr1—Cs2^xv	125.18 (7)	P1—O4—Cs1^xix	89.53 (11)
O1^xi—Zr1—Cs2^xv	125.18 (7)	Zr2—O4—Cs1^xix	115.28 (9)
O2^xii—Zr1—Cs2^xv	54.30 (7)	Cs2^xix—O4—Cs1^xix	73.19 (6)
O2^xiii—Zr1—Cs2^xv	54.30 (7)	P1—O4—Cs2^xx	87.16 (11)
O2^xiv—Zr1—Cs2^xv	54.30 (7)	Zr2—O4—Cs2^xx	88.83 (9)
O1^x—Zr1—Cs1^xvi	48.93 (7)	Cs2^xix—O4—Cs2^xx	170.35 (9)
O1—Zr1—Cs1^xvi	110.40 (7)	Cs1^xix—O4—Cs2^xx	98.18 (7)

Symmetry codes: (i) y+1/2, −z+1/2, −x+1; (ii) −x+1, y+1/2, −z+1/2; (iii) −z+1/2, −x+1, y+1/2; (iv) −x+3/2, −y+1, z+1/2; (v) z+1/2, −x+3/2, −y+1; (vi) −y+1, z+1/2, −x+3/2; (vii) −y+3/2, −z+1, x+1/2; (viii) −z+1, x+1/2, −y+3/2; (ix) x+1/2, −y+3/2, −z+1; (x) y, z, x; (xi) z, x, y; (xii) −y+1/2, −z, x−1/2; (xiii) −z, x−1/2, −y+1/2; (xiv) x−1/2, −y+1/2, −z; (xv) x−1, y−1, z−1; (xvi) x−1/2, −y+1/2, −z+1; (xvii) −x+1/2, −y+1, z−1/2; (xviii) −x+1, y−1/2, −z+1/2; (xix) −x+3/2, −y+1, z−1/2; (xx) x−1/2, −y+3/2, −z+1; (xxi) −x+1, y−1/2, −z+3/2; (xxii) x+1/2, −y+1/2, −z.