Cs₂Bi₂ZnSe₅

Dicaesium dibismuth zinc pentaselenide, Cs₂Bi₂ZnSe₅, crystallizes in the orthorhombic space group Pnma and is isostructural with Cs₂Bi₂ZnS₅. The structure consists of two-dimensional [Bi₂ZnSe₅] layers built from BiSe₆ octahedra and ZnS₄ tetrahedra. The layers are separated by Cs atoms.

Key indicators

• Single-crystal X-ray study
• T = 153 K
• Mean [sigma](Se-Zn) = 0.001 Å
• R factor = 0.025
• wR factor = 0.066
• Data-to-parameter ratio = 29.9

checkCIF/PLATON results

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Alert level B
PLAT029_ALERT_3_B _diffrn_measured_fraction_theta_full Low .......       0.95

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PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ ....          ?

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   1 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
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Computing details

Data collection: SMART (Bruker, 2003); cell refinement: SAINT-Plus (Bruker, 2003); data reduction: SAINT-Plus; program(s) used to solve structure: SHELXTL (Sheldrick, 2003); program(s) used to refine structure: SHELXTL; molecular graphics: XP in SHELXTL; software used to prepare material for publication: SHELXTL.

Dicesium dibismuth zinc pentaselenide

Crystal data

Cs2Bi2ZnSe5	F(000) = 1904
Mr = 1143.95	Dx = 5.830 Mg m^−3
Orthorhombic, Pnma	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ac 2n	Cell parameters from 5155 reflections
a = 16.374 (2) Å	θ = 1.7–28.9°
b = 4.2382 (5) Å	µ = 48.18 mm^−1
c = 18.780 (2) Å	T = 153 K
V = 1303.2 (3) Å^3	Needle, black
Z = 4	0.42 × 0.05 × 0.03 mm

Data collection

Bruker SMART 1000 CCD diffractometer	1853 independent reflections
Radiation source: fine-focus sealed tube	1729 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.048
ω scans	θmax = 28.9°, θmin = 1.7°
Absorption correction: numerical face indexed (SHELXTL; Sheldrick, 2003)	h = −21→21
Tmin = 0.022, Tmax = 0.298	k = −5→5
15257 measured reflections	l = −24→24

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) + (0.04P)^2] where P = (Fo^2 + 2Fc^2)/3
wR(F^2) = 0.066	(Δ/σ)max = 0.001
S = 1.15	Δρmax = 2.93 e Å^−3
1853 reflections	Δρmin = −2.38 e Å^−3
62 parameters	Extinction correction: SHELXL97, Fc^*=kFc[1+0.001xFc^2λ^3/sin(2θ)]^-1/4
0 restraints	Extinction coefficient: 0.00038 (5)

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.

Refinement. Refinement of F² against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F², conventional R-factors R are based on F, with F set to zero for negative F². The threshold expression of F² > σ(F²) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F² are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger.

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

	x	y	z	Uiso*/Ueq
Cs1	0.45998 (3)	0.2500	0.38242 (3)	0.01433 (13)
Cs2	0.00563 (3)	0.2500	0.62302 (2)	0.01131 (12)
Bi1	0.293870 (16)	0.2500	0.697761 (15)	0.00914 (10)
Bi2	0.252870 (17)	0.2500	0.018003 (15)	0.01028 (10)
Zn	0.20510 (5)	0.2500	0.35574 (5)	0.00888 (18)
Se1	0.32077 (4)	0.2500	0.15146 (4)	0.00869 (16)
Se2	0.13666 (4)	0.2500	0.47302 (4)	0.00824 (16)
Se3	0.21217 (4)	0.2500	0.84364 (4)	0.00953 (17)
Se4	0.36850 (4)	0.2500	0.56053 (4)	0.00959 (16)
Se5	0.10345 (4)	0.2500	0.25616 (4)	0.00807 (16)

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Cs1	0.0082 (2)	0.0160 (2)	0.0189 (3)	0.000	0.00195 (17)	0.000
Cs2	0.0083 (2)	0.0117 (2)	0.0139 (3)	0.000	0.00173 (16)	0.000
Bi1	0.00871 (16)	0.00970 (16)	0.00901 (17)	0.000	−0.00067 (9)	0.000
Bi2	0.01058 (16)	0.01073 (16)	0.00954 (16)	0.000	0.00012 (10)	0.000
Zn	0.0077 (4)	0.0097 (4)	0.0093 (4)	0.000	−0.0013 (3)	0.000
Se1	0.0063 (3)	0.0098 (3)	0.0099 (4)	0.000	0.0005 (3)	0.000
Se2	0.0066 (3)	0.0100 (3)	0.0082 (3)	0.000	−0.0002 (3)	0.000
Se3	0.0069 (3)	0.0080 (3)	0.0137 (4)	0.000	0.0003 (3)	0.000
Se4	0.0063 (3)	0.0112 (4)	0.0113 (4)	0.000	0.0005 (3)	0.000
Se5	0.0057 (3)	0.0099 (3)	0.0085 (3)	0.000	0.0003 (2)	0.000

Geometric parameters (Å, º)

Cs1—Se5^i	3.5060 (9)	Bi2—Se4^iii	3.0129 (6)
Cs1—Se3^ii	3.6008 (8)	Bi2—Se3^xiii	3.3416 (9)
Cs1—Se3^iii	3.6008 (8)	Bi2—Zn^ii	3.7749 (8)
Cs1—Se4	3.6648 (10)	Bi2—Zn^iii	3.7749 (8)
Cs1—Se4^iv	3.6777 (8)	Bi2—Bi1^iii	4.0586 (5)
Cs1—Se4^v	3.6777 (8)	Bi2—Bi1^ii	4.0586 (5)
Cs1—Zn	4.2033 (11)	Bi2—Bi2^vi	4.2382 (5)
Cs1—Cs1^vi	4.2382 (5)	Bi2—Bi2^vii	4.2382 (5)
Cs1—Cs1^vii	4.2382 (5)	Zn—Se2	2.4710 (12)
Cs1—Bi1^iv	4.7961 (7)	Zn—Se5	2.5035 (12)
Cs1—Bi1^v	4.7961 (7)	Zn—Se3^iii	2.5254 (6)
Cs1—Bi2^viii	4.8082 (6)	Zn—Se3^ii	2.5254 (6)
Cs2—Se2	3.5410 (9)	Zn—Bi1^ii	3.6460 (8)
Cs2—Se5^ix	3.5818 (7)	Zn—Bi1^iii	3.6460 (8)
Cs2—Se5^x	3.5818 (7)	Zn—Bi2^xi	3.7749 (8)
Cs2—Se1^xi	3.5854 (8)	Zn—Bi2^viii	3.7749 (8)
Cs2—Se1^viii	3.5854 (8)	Zn—Cs2^x	4.0688 (9)
Cs2—Se2^x	3.6293 (7)	Zn—Cs2^ix	4.0688 (9)
Cs2—Se2^ix	3.6293 (7)	Se1—Bi1^ii	2.9613 (6)
Cs2—Zn^x	4.0688 (9)	Se1—Bi1^iii	2.9613 (6)
Cs2—Zn^ix	4.0688 (9)	Se1—Cs2^iii	3.5854 (8)
Cs2—Cs2^vii	4.2382 (5)	Se1—Cs2^ii	3.5854 (8)
Cs2—Cs2^vi	4.2382 (5)	Se2—Bi2^xi	2.9114 (6)
Cs2—Bi1^xii	4.8322 (7)	Se2—Bi2^viii	2.9114 (6)
Bi1—Se4	2.8523 (8)	Se2—Cs2^x	3.6293 (7)
Bi1—Se5^xi	2.9189 (6)	Se2—Cs2^ix	3.6293 (7)
Bi1—Se5^viii	2.9189 (6)	Se3—Zn^xi	2.5253 (6)
Bi1—Se1^viii	2.9614 (6)	Se3—Zn^viii	2.5253 (6)
Bi1—Se1^xi	2.9614 (6)	Se3—Bi2^xiv	3.3417 (9)
Bi1—Se3	3.0488 (9)	Se3—Cs1^viii	3.6008 (8)
Bi1—Zn^xi	3.6460 (8)	Se3—Cs1^xi	3.6008 (8)
Bi1—Zn^viii	3.6460 (8)	Se4—Bi2^viii	3.0129 (6)
Bi1—Bi2^viii	4.0586 (5)	Se4—Bi2^xi	3.0129 (6)
Bi1—Bi2^xi	4.0586 (5)	Se4—Cs1^iv	3.6777 (8)
Bi1—Bi1^vi	4.2382 (5)	Se4—Cs1^v	3.6777 (8)
Bi1—Bi1^vii	4.2382 (5)	Se5—Bi1^iii	2.9189 (6)
Bi2—Se1	2.7418 (8)	Se5—Bi1^ii	2.9189 (6)
Bi2—Se2^iii	2.9114 (6)	Se5—Cs1^xv	3.5060 (9)
Bi2—Se2^ii	2.9114 (6)	Se5—Cs2^ix	3.5818 (7)
Bi2—Se4^ii	3.0129 (6)	Se5—Cs2^x	3.5818 (7)
Se5^i—Cs1—Se3^ii	111.98 (2)	Bi2^viii—Bi1—Bi1^vii	121.474 (5)
Se5^i—Cs1—Se3^iii	111.98 (2)	Bi2^xi—Bi1—Bi1^vii	58.525 (5)
Se3^ii—Cs1—Se3^iii	72.103 (18)	Bi1^vi—Bi1—Bi1^vii	180.0
Se5^i—Cs1—Se4	162.05 (2)	Se1—Bi2—Se2^iii	90.77 (2)
Se3^ii—Cs1—Se4	82.223 (19)	Se1—Bi2—Se2^ii	90.767 (19)
Se3^iii—Cs1—Se4	82.223 (19)	Se2^iii—Bi2—Se2^ii	93.42 (2)
Se5^i—Cs1—Se4^iv	72.818 (18)	Se1—Bi2—Se4^ii	91.44 (2)
Se3^ii—Cs1—Se4^iv	174.73 (2)	Se2^iii—Bi2—Se4^ii	177.022 (19)
Se3^iii—Cs1—Se4^iv	108.517 (13)	Se2^ii—Bi2—Se4^ii	88.554 (17)
Se4—Cs1—Se4^iv	92.650 (19)	Se1—Bi2—Se4^iii	91.44 (2)
Se5^i—Cs1—Se4^v	72.818 (18)	Se2^iii—Bi2—Se4^iii	88.554 (17)
Se3^ii—Cs1—Se4^v	108.517 (13)	Se2^ii—Bi2—Se4^iii	177.022 (19)
Se3^iii—Cs1—Se4^v	174.73 (2)	Se4^ii—Bi2—Se4^iii	89.39 (2)
Se4—Cs1—Se4^v	92.650 (19)	Se1—Bi2—Se3^xiii	167.58 (2)
Se4^iv—Cs1—Se4^v	70.367 (18)	Se2^iii—Bi2—Se3^xiii	80.765 (18)
Se5^i—Cs1—Zn	125.22 (2)	Se2^ii—Bi2—Se3^xiii	80.765 (18)
Se3^ii—Cs1—Zn	36.745 (10)	Se4^ii—Bi2—Se3^xiii	97.366 (18)
Se3^iii—Cs1—Zn	36.745 (10)	Se4^iii—Bi2—Se3^xiii	97.366 (18)
Se4—Cs1—Zn	72.722 (19)	Se1—Bi2—Zn^ii	131.605 (16)
Se4^iv—Cs1—Zn	142.459 (11)	Se2^iii—Bi2—Zn^ii	93.501 (18)
Se4^v—Cs1—Zn	142.459 (11)	Se2^ii—Bi2—Zn^ii	40.875 (18)
Se5^i—Cs1—Cs1^vi	90.0	Se4^ii—Bi2—Zn^ii	86.526 (16)
Se3^ii—Cs1—Cs1^vi	53.948 (9)	Se4^iii—Bi2—Zn^ii	136.81 (2)
Se3^iii—Cs1—Cs1^vi	126.051 (9)	Se3^xiii—Bi2—Zn^ii	41.004 (13)
Se4—Cs1—Cs1^vi	90.0	Se1—Bi2—Zn^iii	131.605 (16)
Se4^iv—Cs1—Cs1^vi	125.184 (9)	Se2^iii—Bi2—Zn^iii	40.875 (18)
Se4^v—Cs1—Cs1^vi	54.817 (9)	Se2^ii—Bi2—Zn^iii	93.501 (18)
Zn—Cs1—Cs1^vi	90.0	Se4^ii—Bi2—Zn^iii	136.81 (2)
Se5^i—Cs1—Cs1^vii	90.0	Se4^iii—Bi2—Zn^iii	86.526 (17)
Se3^ii—Cs1—Cs1^vii	126.051 (9)	Se3^xiii—Bi2—Zn^iii	41.004 (13)
Se3^iii—Cs1—Cs1^vii	53.948 (9)	Zn^ii—Bi2—Zn^iii	68.300 (18)
Se4—Cs1—Cs1^vii	90.0	Se1—Bi2—Bi1^iii	46.852 (13)
Se4^iv—Cs1—Cs1^vii	54.817 (9)	Se2^iii—Bi2—Bi1^iii	88.767 (14)
Se4^v—Cs1—Cs1^vii	125.184 (9)	Se2^ii—Bi2—Bi1^iii	137.610 (17)
Zn—Cs1—Cs1^vii	90.0	Se4^ii—Bi2—Bi1^iii	91.283 (15)
Cs1^vi—Cs1—Cs1^vii	180.0	Se4^iii—Bi2—Bi1^iii	44.596 (15)
Se5^i—Cs1—Bi1^iv	37.236 (10)	Se3^xiii—Bi2—Bi1^iii	141.028 (10)
Se3^ii—Cs1—Bi1^iv	148.685 (19)	Zn^ii—Bi2—Bi1^iii	177.325 (9)
Se3^iii—Cs1—Bi1^iv	109.528 (14)	Zn^iii—Bi2—Bi1^iii	114.375 (12)
Se4—Cs1—Bi1^iv	129.052 (15)	Se1—Bi2—Bi1^ii	46.852 (13)
Se4^iv—Cs1—Bi1^iv	36.406 (13)	Se2^iii—Bi2—Bi1^ii	137.610 (17)
Se4^v—Cs1—Bi1^iv	72.803 (14)	Se2^ii—Bi2—Bi1^ii	88.767 (14)
Zn—Cs1—Bi1^iv	142.838 (13)	Se4^ii—Bi2—Bi1^ii	44.596 (15)
Cs1^vi—Cs1—Bi1^iv	116.221 (5)	Se4^iii—Bi2—Bi1^ii	91.283 (15)
Cs1^vii—Cs1—Bi1^iv	63.779 (5)	Se3^xiii—Bi2—Bi1^ii	141.028 (10)
Se5^i—Cs1—Bi1^v	37.236 (10)	Zn^ii—Bi2—Bi1^ii	114.375 (12)
Se3^ii—Cs1—Bi1^v	109.528 (13)	Zn^iii—Bi2—Bi1^ii	177.325 (9)
Se3^iii—Cs1—Bi1^v	148.685 (19)	Bi1^iii—Bi2—Bi1^ii	62.950 (11)
Se4—Cs1—Bi1^v	129.052 (14)	Se1—Bi2—Bi2^vi	90.0
Se4^iv—Cs1—Bi1^v	72.803 (14)	Se2^iii—Bi2—Bi2^vi	136.708 (12)
Se4^v—Cs1—Bi1^v	36.406 (13)	Se2^ii—Bi2—Bi2^vi	43.291 (12)
Zn—Cs1—Bi1^v	142.838 (13)	Se4^ii—Bi2—Bi2^vi	45.304 (11)
Cs1^vi—Cs1—Bi1^v	63.779 (5)	Se4^iii—Bi2—Bi2^vi	134.696 (11)
Cs1^vii—Cs1—Bi1^v	116.221 (5)	Se3^xiii—Bi2—Bi2^vi	90.0
Bi1^iv—Cs1—Bi1^v	52.442 (9)	Zn^ii—Bi2—Bi2^vi	55.850 (9)
Se5^i—Cs1—Bi2^viii	151.491 (8)	Zn^iii—Bi2—Bi2^vi	124.150 (9)
Se3^ii—Cs1—Bi2^viii	43.976 (15)	Bi1^iii—Bi2—Bi2^vi	121.475 (5)
Se3^iii—Cs1—Bi2^viii	78.411 (15)	Bi1^ii—Bi2—Bi2^vi	58.525 (5)
Se4—Cs1—Bi2^viii	38.782 (10)	Se1—Bi2—Bi2^vii	90.0
Se4^iv—Cs1—Bi2^viii	130.781 (19)	Se2^iii—Bi2—Bi2^vii	43.291 (12)
Se4^v—Cs1—Bi2^viii	98.354 (15)	Se2^ii—Bi2—Bi2^vii	136.708 (12)
Zn—Cs1—Bi2^viii	48.965 (12)	Se4^ii—Bi2—Bi2^vii	134.696 (11)
Cs1^vi—Cs1—Bi2^viii	63.850 (4)	Se4^iii—Bi2—Bi2^vii	45.304 (11)
Cs1^vii—Cs1—Bi2^viii	116.150 (5)	Se3^xiii—Bi2—Bi2^vii	90.0
Bi1^iv—Cs1—Bi2^viii	165.952 (13)	Zn^ii—Bi2—Bi2^vii	124.150 (9)
Bi1^v—Cs1—Bi2^viii	125.495 (8)	Zn^iii—Bi2—Bi2^vii	55.850 (9)
Se2—Cs2—Se5^ix	143.717 (9)	Bi1^iii—Bi2—Bi2^vii	58.525 (5)
Se2—Cs2—Se5^x	143.717 (9)	Bi1^ii—Bi2—Bi2^vii	121.475 (5)
Se5^ix—Cs2—Se5^x	72.546 (18)	Bi2^vi—Bi2—Bi2^vii	180.000 (15)
Se2—Cs2—Se1^xi	68.789 (18)	Se2—Zn—Se5	111.37 (4)
Se5^ix—Cs2—Se1^xi	87.208 (17)	Se2—Zn—Se3^iii	108.87 (3)
Se5^x—Cs2—Se1^xi	130.59 (2)	Se5—Zn—Se3^iii	106.82 (3)
Se2—Cs2—Se1^viii	68.789 (18)	Se2—Zn—Se3^ii	108.87 (3)
Se5^ix—Cs2—Se1^viii	130.59 (2)	Se5—Zn—Se3^ii	106.82 (3)
Se5^x—Cs2—Se1^viii	87.208 (17)	Se3^iii—Zn—Se3^ii	114.10 (4)
Se1^xi—Cs2—Se1^viii	72.460 (18)	Se2—Zn—Bi1^ii	136.67 (2)
Se2—Cs2—Se2^x	89.634 (19)	Se5—Zn—Bi1^ii	52.786 (19)
Se5^ix—Cs2—Se2^x	109.88 (2)	Se3^iii—Zn—Bi1^ii	114.33 (3)
Se5^x—Cs2—Se2^x	69.466 (18)	Se3^ii—Zn—Bi1^ii	55.71 (2)
Se1^xi—Cs2—Se2^x	158.13 (2)	Se2—Zn—Bi1^iii	136.67 (2)
Se1^viii—Cs2—Se2^x	103.761 (14)	Se5—Zn—Bi1^iii	52.786 (19)
Se2—Cs2—Se2^ix	89.634 (19)	Se3^iii—Zn—Bi1^iii	55.71 (2)
Se5^ix—Cs2—Se2^ix	69.466 (18)	Se3^ii—Zn—Bi1^iii	114.33 (3)
Se5^x—Cs2—Se2^ix	109.88 (2)	Bi1^ii—Zn—Bi1^iii	71.071 (19)
Se1^xi—Cs2—Se2^ix	103.761 (14)	Se2—Zn—Bi2^xi	50.448 (18)
Se1^viii—Cs2—Se2^ix	158.13 (2)	Se5—Zn—Bi2^xi	136.40 (2)
Se2^x—Cs2—Se2^ix	71.449 (18)	Se3^iii—Zn—Bi2^xi	60.25 (2)
Se2—Cs2—Zn^x	126.283 (18)	Se3^ii—Zn—Bi2^xi	116.48 (3)
Se5^ix—Cs2—Zn^x	79.815 (17)	Bi1^ii—Zn—Bi2^xi	169.20 (3)
Se5^x—Cs2—Zn^x	37.524 (17)	Bi1^iii—Zn—Bi2^xi	109.254 (10)
Se1^xi—Cs2—Zn^x	164.91 (2)	Se2—Zn—Bi2^viii	50.448 (18)
Se1^viii—Cs2—Zn^x	110.479 (13)	Se5—Zn—Bi2^viii	136.40 (2)
Se2^x—Cs2—Zn^x	36.889 (17)	Se3^iii—Zn—Bi2^viii	116.48 (3)
Se2^ix—Cs2—Zn^x	78.954 (17)	Se3^ii—Zn—Bi2^viii	60.25 (2)
Se2—Cs2—Zn^ix	126.283 (18)	Bi1^ii—Zn—Bi2^viii	109.254 (10)
Se5^ix—Cs2—Zn^ix	37.524 (17)	Bi1^iii—Zn—Bi2^viii	169.20 (3)
Se5^x—Cs2—Zn^ix	79.815 (17)	Bi2^xi—Zn—Bi2^viii	68.301 (18)
Se1^xi—Cs2—Zn^ix	110.479 (13)	Se2—Zn—Cs2^x	61.84 (2)
Se1^viii—Cs2—Zn^ix	164.91 (2)	Se5—Zn—Cs2^x	60.62 (2)
Se2^x—Cs2—Zn^ix	78.954 (17)	Se3^iii—Zn—Cs2^x	154.26 (3)
Se2^ix—Cs2—Zn^ix	36.889 (17)	Se3^ii—Zn—Cs2^x	91.531 (19)
Zn^x—Cs2—Zn^ix	62.774 (16)	Bi1^ii—Zn—Cs2^x	77.350 (14)
Se2—Cs2—Cs2^vii	90.0	Bi1^iii—Zn—Cs2^x	112.73 (2)
Se5^ix—Cs2—Cs2^vii	53.727 (9)	Bi2^xi—Zn—Cs2^x	111.58 (2)
Se5^x—Cs2—Cs2^vii	126.273 (9)	Bi2^viii—Zn—Cs2^x	77.474 (14)
Se1^xi—Cs2—Cs2^vii	53.770 (9)	Se2—Zn—Cs2^ix	61.84 (2)
Se1^viii—Cs2—Cs2^vii	126.230 (9)	Se5—Zn—Cs2^ix	60.62 (2)
Se2^x—Cs2—Cs2^vii	125.724 (9)	Se3^iii—Zn—Cs2^ix	91.531 (19)
Se2^ix—Cs2—Cs2^vii	54.276 (9)	Se3^ii—Zn—Cs2^ix	154.26 (3)
Zn^x—Cs2—Cs2^vii	121.387 (8)	Bi1^ii—Zn—Cs2^ix	112.73 (2)
Zn^ix—Cs2—Cs2^vii	58.613 (8)	Bi1^iii—Zn—Cs2^ix	77.350 (14)
Se2—Cs2—Cs2^vi	90.0	Bi2^xi—Zn—Cs2^ix	77.474 (14)
Se5^ix—Cs2—Cs2^vi	126.273 (9)	Bi2^viii—Zn—Cs2^ix	111.58 (2)
Se5^x—Cs2—Cs2^vi	53.727 (9)	Cs2^x—Zn—Cs2^ix	62.773 (16)
Se1^xi—Cs2—Cs2^vi	126.230 (9)	Se2—Zn—Cs1	110.12 (3)
Se1^viii—Cs2—Cs2^vi	53.770 (9)	Se5—Zn—Cs1	138.51 (4)
Se2^x—Cs2—Cs2^vi	54.276 (9)	Se3^iii—Zn—Cs1	58.54 (2)
Se2^ix—Cs2—Cs2^vi	125.724 (9)	Se3^ii—Zn—Cs1	58.54 (2)
Zn^x—Cs2—Cs2^vi	58.613 (8)	Bi1^ii—Zn—Cs1	95.301 (18)
Zn^ix—Cs2—Cs2^vi	121.387 (8)	Bi1^iii—Zn—Cs1	95.301 (18)
Cs2^vii—Cs2—Cs2^vi	180.00 (2)	Bi2^xi—Zn—Cs1	73.904 (15)
Se2—Cs2—Bi1^xii	171.440 (18)	Bi2^viii—Zn—Cs1	73.904 (15)
Se5^ix—Cs2—Bi1^xii	36.961 (10)	Cs2^x—Zn—Cs1	146.129 (12)
Se5^x—Cs2—Bi1^xii	36.961 (9)	Cs2^ix—Zn—Cs1	146.129 (12)
Se1^xi—Cs2—Bi1^xii	117.716 (16)	Bi2—Se1—Bi1^ii	90.65 (2)
Se1^viii—Cs2—Bi1^xii	117.716 (16)	Bi2—Se1—Bi1^iii	90.65 (2)
Se2^x—Cs2—Bi1^xii	83.425 (16)	Bi1^ii—Se1—Bi1^iii	91.38 (2)
Se2^ix—Cs2—Bi1^xii	83.425 (16)	Bi2—Se1—Cs2^iii	100.68 (2)
Zn^x—Cs2—Bi1^xii	47.409 (13)	Bi1^ii—Se1—Cs2^iii	165.73 (2)
Zn^ix—Cs2—Bi1^xii	47.409 (13)	Bi1^iii—Se1—Cs2^iii	97.081 (12)
Cs2^vii—Cs2—Bi1^xii	90.0	Bi2—Se1—Cs2^ii	100.68 (2)
Cs2^vi—Cs2—Bi1^xii	90.0	Bi1^ii—Se1—Cs2^ii	97.081 (12)
Se4—Bi1—Se5^xi	95.323 (19)	Bi1^iii—Se1—Cs2^ii	165.73 (2)
Se4—Bi1—Se5^viii	95.323 (19)	Cs2^iii—Se1—Cs2^ii	72.461 (19)
Se5^xi—Bi1—Se5^viii	93.10 (2)	Zn—Se2—Bi2^xi	88.68 (2)
Se4—Bi1—Se1^viii	90.36 (2)	Zn—Se2—Bi2^viii	88.68 (2)
Se5^xi—Bi1—Se1^viii	174.21 (2)	Bi2^xi—Se2—Bi2^viii	93.42 (2)
Se5^viii—Bi1—Se1^viii	87.472 (17)	Zn—Se2—Cs2	169.67 (3)
Se4—Bi1—Se1^xi	90.36 (2)	Bi2^xi—Se2—Cs2	98.37 (2)
Se5^xi—Bi1—Se1^xi	87.472 (17)	Bi2^viii—Se2—Cs2	98.37 (2)
Se5^viii—Bi1—Se1^xi	174.21 (2)	Zn—Se2—Cs2^x	81.27 (2)
Se1^viii—Bi1—Se1^xi	91.38 (2)	Bi2^xi—Se2—Cs2^x	165.48 (2)
Se4—Bi1—Se3	179.34 (2)	Bi2^viii—Se2—Cs2^x	96.780 (11)
Se5^xi—Bi1—Se3	85.129 (19)	Cs2—Se2—Cs2^x	90.365 (19)
Se5^viii—Bi1—Se3	85.129 (19)	Zn—Se2—Cs2^ix	81.27 (2)
Se1^viii—Bi1—Se3	89.181 (19)	Bi2^xi—Se2—Cs2^ix	96.780 (11)
Se1^xi—Bi1—Se3	89.181 (19)	Bi2^viii—Se2—Cs2^ix	165.48 (2)
Se4—Bi1—Zn^xi	137.163 (14)	Cs2—Se2—Cs2^ix	90.365 (19)
Se5^xi—Bi1—Zn^xi	43.081 (19)	Cs2^x—Se2—Cs2^ix	71.448 (18)
Se5^viii—Bi1—Zn^xi	96.519 (18)	Zn^xi—Se3—Zn^viii	114.10 (4)
Se1^viii—Bi1—Zn^xi	131.13 (2)	Zn^xi—Se3—Bi1	81.11 (3)
Se1^xi—Bi1—Zn^xi	79.976 (18)	Zn^viii—Se3—Bi1	81.11 (3)
Se3—Bi1—Zn^xi	43.182 (14)	Zn^xi—Se3—Bi2^xiv	78.74 (3)
Se4—Bi1—Zn^viii	137.163 (14)	Zn^viii—Se3—Bi2^xiv	78.74 (3)
Se5^xi—Bi1—Zn^viii	96.519 (18)	Bi1—Se3—Bi2^xiv	142.47 (3)
Se5^viii—Bi1—Zn^viii	43.081 (19)	Zn^xi—Se3—Cs1^viii	153.58 (3)
Se1^viii—Bi1—Zn^viii	79.976 (18)	Zn^viii—Se3—Cs1^viii	84.71 (2)
Se1^xi—Bi1—Zn^viii	131.13 (2)	Bi1—Se3—Cs1^viii	121.68 (2)
Se3—Bi1—Zn^viii	43.182 (14)	Bi2^xiv—Se3—Cs1^viii	87.589 (19)
Zn^xi—Bi1—Zn^viii	71.072 (19)	Zn^xi—Se3—Cs1^xi	84.71 (2)
Se4—Bi1—Bi2^viii	47.872 (12)	Zn^viii—Se3—Cs1^xi	153.58 (3)
Se5^xi—Bi1—Bi2^viii	143.149 (17)	Bi1—Se3—Cs1^xi	121.68 (2)
Se5^viii—Bi1—Bi2^viii	92.412 (15)	Bi2^xiv—Se3—Cs1^xi	87.588 (19)
Se1^viii—Bi1—Bi2^viii	42.495 (16)	Cs1^viii—Se3—Cs1^xi	72.102 (18)
Se1^xi—Bi1—Bi2^viii	90.568 (16)	Bi1—Se4—Bi2^viii	87.532 (19)
Se3—Bi1—Bi2^viii	131.658 (13)	Bi1—Se4—Bi2^xi	87.532 (19)
Zn^xi—Bi1—Bi2^viii	168.866 (15)	Bi2^viii—Se4—Bi2^xi	89.39 (2)
Zn^viii—Bi1—Bi2^viii	111.978 (12)	Bi1—Se4—Cs1	178.76 (3)
Se4—Bi1—Bi2^xi	47.872 (12)	Bi2^viii—Se4—Cs1	91.585 (19)
Se5^xi—Bi1—Bi2^xi	92.412 (15)	Bi2^xi—Se4—Cs1	91.585 (19)
Se5^viii—Bi1—Bi2^xi	143.148 (17)	Bi1—Se4—Cs1^iv	93.67 (2)
Se1^viii—Bi1—Bi2^xi	90.568 (16)	Bi2^viii—Se4—Cs1^iv	170.456 (17)
Se1^xi—Bi1—Bi2^xi	42.495 (15)	Bi2^xi—Se4—Cs1^iv	100.114 (11)
Se3—Bi1—Bi2^xi	131.658 (13)	Cs1—Se4—Cs1^iv	87.350 (19)
Zn^xi—Bi1—Bi2^xi	111.978 (12)	Bi1—Se4—Cs1^v	93.67 (2)
Zn^viii—Bi1—Bi2^xi	168.866 (15)	Bi2^viii—Se4—Cs1^v	100.114 (11)
Bi2^viii—Bi1—Bi2^xi	62.949 (10)	Bi2^xi—Se4—Cs1^v	170.456 (17)
Se4—Bi1—Bi1^vi	90.0	Cs1—Se4—Cs1^v	87.350 (19)
Se5^xi—Bi1—Bi1^vi	136.552 (12)	Cs1^iv—Se4—Cs1^v	70.368 (18)
Se5^viii—Bi1—Bi1^vi	43.448 (12)	Zn—Se5—Bi1^iii	84.13 (2)
Se1^viii—Bi1—Bi1^vi	44.310 (12)	Zn—Se5—Bi1^ii	84.13 (2)
Se1^xi—Bi1—Bi1^vi	135.691 (11)	Bi1^iii—Se5—Bi1^ii	93.10 (2)
Se3—Bi1—Bi1^vi	90.0	Zn—Se5—Cs1^xv	179.60 (4)
Zn^xi—Bi1—Bi1^vi	125.537 (9)	Bi1^iii—Se5—Cs1^xv	96.14 (2)
Zn^viii—Bi1—Bi1^vi	54.464 (10)	Bi1^ii—Se5—Cs1^xv	96.14 (2)
Bi2^viii—Bi1—Bi1^vi	58.525 (5)	Zn—Se5—Cs2^ix	81.85 (3)
Bi2^xi—Bi1—Bi1^vi	121.474 (5)	Bi1^iii—Se5—Cs2^ix	95.494 (11)
Se4—Bi1—Bi1^vii	90.0	Bi1^ii—Se5—Cs2^ix	162.70 (2)
Se5^xi—Bi1—Bi1^vii	43.448 (12)	Cs1^xv—Se5—Cs2^ix	97.82 (2)
Se5^viii—Bi1—Bi1^vii	136.552 (12)	Zn—Se5—Cs2^x	81.85 (3)
Se1^viii—Bi1—Bi1^vii	135.691 (11)	Bi1^iii—Se5—Cs2^x	162.70 (2)
Se1^xi—Bi1—Bi1^vii	44.310 (11)	Bi1^ii—Se5—Cs2^x	95.494 (11)
Se3—Bi1—Bi1^vii	90.0	Cs1^xv—Se5—Cs2^x	97.82 (2)
Zn^xi—Bi1—Bi1^vii	54.464 (9)	Cs2^ix—Se5—Cs2^x	72.545 (18)
Zn^viii—Bi1—Bi1^vii	125.537 (10)

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