Caesium zirconium uranium penta­telluride, CsZrUTe₅

CsZrUTe₅ is isostructural with CsTiUTe₅. In the asymmetric unit, the site symmetries of the Cs, U, Zr, Te1, Te2 and Te3 atoms are mm2, mm2, .2/m., m.., .2. and mm2, respectively. CsZrUTe₅ has a layered structure that contains UTe₈ bicapped trigonal prisms sharing a common edge with ZrTe₆ octa­hedra. Cs cations separate the layers. The structure contains an infinite linear Te-Te chain, with Te atoms separated by 3.1551 (4) Å.

Key indicators

• Single-crystal X-ray study
• T = 153 K
• Mean [sigma](e-Te)= 0.000 Å
• R factor = 0.025
• wR factor = 0.067
• Data-to-parameter ratio = 28.6

checkCIF/PLATON results

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Computing details

Data collection: SMART (Bruker, 2003); cell refinement: SMART; data reduction: SAINT-Plus (Bruker, 2003); program(s) used to solve structure: SHELXTL (Sheldrick, 2003); program(s) used to refine structure: SHELXTL; molecular graphics: CrystalMaker (CrystalMaker Software, 2005); software used to prepare material for publication: SHELXTL.

caesium zirconium uranium pentatelluride

Crystal data

CsZrUTe5	F(000) = 894
Mr = 1100.16	Dx = 6.675 Mg m^−3
Orthorhombic, Pmma	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2a 2a	Cell parameters from 4900 reflections
a = 6.3101 (8) Å	θ = 2.5–28.9°
b = 8.2299 (10) Å	µ = 31.99 mm^−1
c = 10.5401 (13) Å	T = 153 K
V = 547.36 (12) Å^3	Needle, black
Z = 2	0.34 × 0.06 × 0.06 mm

Data collection

Bruker SMART 1000 CCD area-detector diffractometer	801 independent reflections
Radiation source: fine-focus sealed tube	769 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.038
ω scans	θmax = 28.9°, θmin = 1.9°
Absorption correction: numerical face-indexed (SHELXTL; Sheldrick, 2003)	h = −8→8
Tmin = 0.039, Tmax = 0.217	k = −11→11
6537 measured reflections	l = −14→14

Refinement

Refinement on F^2	0 restraints
Least-squares matrix: full	Primary atom site location: structure-invariant direct methods
R[F^2 > 2σ(F^2)] = 0.025	Secondary atom site location: difference Fourier map
wR(F^2) = 0.067	w = 1/[σ^2(Fo^2) + (0.04P)^2] where P = (Fo^2 + 2Fc^2)/3
S = 1.27	(Δ/σ)max < 0.001
801 reflections	Δρmax = 3.85 e Å^−3
28 parameters	Δρmin = −2.55 e Å^−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
U1	0.2500	0.0000	0.33923 (3)	0.01280 (14)
Zr1	0.0000	0.0000	0.0000	0.0100 (2)
Cs1	0.2500	0.5000	0.78824 (6)	0.01443 (17)
Te1	0.2500	0.25276 (5)	0.12167 (4)	0.01029 (15)
Te2	0.0000	0.25266 (5)	0.5000	0.01341 (16)
Te3	0.2500	0.0000	0.77038 (6)	0.01101 (17)

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
U1	0.0154 (2)	0.0130 (2)	0.0101 (2)	0.000	0.000	0.000
Zr1	0.0102 (4)	0.0126 (4)	0.0072 (4)	0.000	−0.0004 (3)	0.000
Cs1	0.0155 (3)	0.0157 (3)	0.0121 (3)	0.000	0.000	0.000
Te1	0.0113 (3)	0.0097 (3)	0.0098 (3)	0.000	0.000	−0.00089 (15)
Te2	0.0200 (3)	0.0116 (3)	0.0086 (3)	0.000	−0.00243 (16)	0.000
Te3	0.0106 (3)	0.0175 (3)	0.0049 (3)	0.000	0.000	0.000

Geometric parameters (Å, º)

U1—Te1	3.0961 (6)	Cs1—Te2^ii	3.9828 (6)
U1—Te1^i	3.0961 (6)	Cs1—Te2^xi	3.9828 (6)
U1—Te2^ii	3.1118 (4)	Cs1—Te2^xii	3.9828 (6)
U1—Te2	3.1118 (4)	Cs1—Te1^xiii	4.0609 (8)
U1—Te2^iii	3.1118 (4)	Cs1—Te1^xiv	4.0608 (8)
U1—Te2^i	3.1118 (4)	Cs1—Te3	4.1193 (5)
U1—Te3^iii	3.3599 (4)	Cs1—Te3^xv	4.1193 (5)
U1—Te3^iv	3.3599 (4)	Te1—Zr1^i	2.9087 (4)
Zr1—Te3^iii	2.8890 (6)	Te1—Cs1^ix	3.8725 (4)
Zr1—Te3^v	2.8890 (6)	Te1—Cs1^xi	3.8725 (4)
Zr1—Te1^vi	2.9087 (4)	Te1—Cs1^v	4.0609 (8)
Zr1—Te1^vii	2.9087 (4)	Te2—U1^iii	3.1118 (4)
Zr1—Te1^i	2.9087 (4)	Te2—Te2^ii	3.1551 (4)
Zr1—Te1	2.9087 (4)	Te2—Te2^x	3.1551 (4)
Te2—Te2^ii	3.1551 (4)	Te2—Cs1^xi	3.9828 (6)
Zr1—Zr1^viii	3.1551 (4)	Te3—Zr1^xvi	2.8890 (6)
Cs1—Te1^ix	3.8725 (5)	Te3—Zr1^xiv	2.8890 (6)
Cs1—Te1^x	3.8725 (5)	Te3—U1^iii	3.3599 (4)
Cs1—Te1^ii	3.8725 (5)	Te3—U1^iv	3.3599 (4)
Cs1—Te1^xi	3.8725 (5)	Te3—Cs1^xvii	4.1193 (5)
Cs1—Te2	3.9828 (6)
Te1—U1—Te1^i	84.42 (2)	Te1^ix—Cs1—Te1^xiii	61.610 (11)
Te1—U1—Te2^ii	87.384 (13)	Te1^x—Cs1—Te1^xiii	92.928 (13)
Te1^i—U1—Te2^ii	148.459 (6)	Te1^ii—Cs1—Te1^xiii	92.928 (14)
Te1—U1—Te2	87.384 (13)	Te1^xi—Cs1—Te1^xiii	61.610 (11)
Te1^i—U1—Te2	148.459 (6)	Te2—Cs1—Te1^xiii	156.383 (6)
Te2^ii—U1—Te2	60.921 (10)	Te2^ii—Cs1—Te1^xiii	156.383 (6)
Te1—U1—Te2^iii	148.459 (6)	Te2^xi—Cs1—Te1^xiii	113.832 (11)
Te1^i—U1—Te2^iii	87.385 (12)	Te2^xii—Cs1—Te1^xiii	113.832 (11)
Te2^ii—U1—Te2^iii	114.014 (15)	Te1^ix—Cs1—Te1^xiv	92.928 (14)
Te2—U1—Te2^iii	83.856 (16)	Te1^x—Cs1—Te1^xiv	61.610 (11)
Te1—U1—Te2^i	148.459 (6)	Te1^ii—Cs1—Te1^xiv	61.610 (11)
Te1^i—U1—Te2^i	87.385 (12)	Te1^xi—Cs1—Te1^xiv	92.928 (14)
Te2^ii—U1—Te2^i	83.856 (16)	Te2—Cs1—Te1^xiv	113.832 (11)
Te2—U1—Te2^i	114.014 (15)	Te2^ii—Cs1—Te1^xiv	113.832 (11)
Te2^iii—U1—Te2^i	60.921 (11)	Te2^xi—Cs1—Te1^xiv	156.383 (6)
Te1—U1—Te3^iii	75.246 (9)	Te2^xii—Cs1—Te1^xiv	156.383 (6)
Te1^i—U1—Te3^iii	75.246 (8)	Te1^xiii—Cs1—Te1^xiv	60.141 (17)
Te2^ii—U1—Te3^iii	131.550 (7)	Te1^ix—Cs1—Te3	122.418 (8)
Te2—U1—Te3^iii	73.214 (9)	Te1^x—Cs1—Te3	59.091 (8)
Te2^iii—U1—Te3^iii	73.214 (9)	Te1^ii—Cs1—Te3	59.091 (7)
Te2^i—U1—Te3^iii	131.550 (7)	Te1^xi—Cs1—Te3	122.418 (7)
Te1—U1—Te3^iv	75.246 (9)	Te2—Cs1—Te3	56.945 (10)
Te1^i—U1—Te3^iv	75.246 (9)	Te2^ii—Cs1—Te3	56.945 (10)
Te2^ii—U1—Te3^iv	73.214 (9)	Te2^xi—Cs1—Te3	118.405 (15)
Te2—U1—Te3^iv	131.550 (7)	Te2^xii—Cs1—Te3	118.405 (15)
Te2^iii—U1—Te3^iv	131.550 (7)	Te1^xiii—Cs1—Te3	122.691 (16)
Te2^i—U1—Te3^iv	73.214 (9)	Te1^xiv—Cs1—Te3	62.550 (11)
Te3^iii—U1—Te3^iv	139.78 (2)	Te1^ix—Cs1—Te3^xv	59.091 (7)
Te3^iii—Zr1—Te3^v	180.0	Te1^x—Cs1—Te3^xv	122.418 (7)
Te3^iii—Zr1—Te1^vi	94.198 (10)	Te1^ii—Cs1—Te3^xv	122.418 (8)
Te3^v—Zr1—Te1^vi	85.802 (10)	Te1^xi—Cs1—Te3^xv	59.091 (8)
Te3^iii—Zr1—Te1^vii	94.198 (11)	Te2—Cs1—Te3^xv	118.405 (15)
Te3^v—Zr1—Te1^vii	85.802 (11)	Te2^ii—Cs1—Te3^xv	118.405 (15)
Te1^vi—Zr1—Te1^vii	91.315 (16)	Te2^xi—Cs1—Te3^xv	56.945 (10)
Te3^iii—Zr1—Te1^i	85.802 (11)	Te2^xii—Cs1—Te3^xv	56.945 (10)
Te3^v—Zr1—Te1^i	94.198 (11)	Te1^xiii—Cs1—Te3^xv	62.550 (11)
Te1^vi—Zr1—Te1^i	88.685 (16)	Te1^xiv—Cs1—Te3^xv	122.691 (16)
Te1^vii—Zr1—Te1^i	180.00 (2)	Te3—Cs1—Te3^xv	174.76 (2)
Te3^iii—Zr1—Te1	85.802 (10)	Zr1—Te1—Zr1^i	65.688 (12)
Te3^v—Zr1—Te1	94.198 (10)	Zr1—Te1—U1	81.143 (13)
Te1^vi—Zr1—Te1	180.0	Zr1^i—Te1—U1	81.143 (13)
Te1^vii—Zr1—Te1	88.685 (16)	Zr1—Te1—Cs1^ix	157.783 (12)
Te1^i—Zr1—Te1	91.315 (16)	Zr1^i—Te1—Cs1^ix	92.408 (10)
Te3^iii—Zr1—Zr1^i	123.097 (8)	U1—Te1—Cs1^ix	99.871 (13)
Te3^v—Zr1—Zr1^i	56.903 (8)	Zr1—Te1—Cs1^xi	92.408 (9)
Te1^vi—Zr1—Zr1^i	122.844 (6)	Zr1^i—Te1—Cs1^xi	157.783 (12)
Te1^vii—Zr1—Zr1^i	122.844 (6)	U1—Te1—Cs1^xi	99.871 (13)
Te1^i—Zr1—Zr1^i	57.156 (6)	Cs1^ix—Te1—Cs1^xi	109.123 (15)
Te1—Zr1—Zr1^i	57.156 (6)	Zr1—Te1—Cs1^v	88.670 (13)
Te3^iii—Zr1—Zr1^viii	56.903 (8)	Zr1^i—Te1—Cs1^v	88.670 (13)
Te3^v—Zr1—Zr1^viii	123.097 (8)	U1—Te1—Cs1^v	167.858 (14)
Te1^vi—Zr1—Zr1^viii	57.156 (6)	Cs1^ix—Te1—Cs1^v	87.072 (14)
Te1^vii—Zr1—Zr1^viii	57.156 (6)	Cs1^xi—Te1—Cs1^v	87.072 (14)
Te1^i—Zr1—Zr1^viii	122.844 (6)	U1^iii—Te2—U1	96.143 (16)
Te1—Zr1—Zr1^viii	122.844 (6)	U1^iii—Te2—Te2^ii	120.461 (5)
Zr1^i—Zr1—Zr1^viii	180.0	U1—Te2—Te2^ii	59.540 (6)
Te1^ix—Cs1—Te1^x	151.61 (2)	U1^iii—Te2—Te2^x	59.539 (5)
Te1^ix—Cs1—Te1^ii	63.395 (13)	U1—Te2—Te2^x	120.460 (6)
Te1^x—Cs1—Te1^ii	109.122 (15)	Te2^ii—Te2—Te2^x	180.00 (3)
Te1^ix—Cs1—Te1^xi	109.122 (15)	U1^iii—Te2—Cs1	97.293 (11)
Te1^x—Cs1—Te1^xi	63.395 (13)	U1—Te2—Cs1	123.787 (8)
Te1^ii—Cs1—Te1^xi	151.61 (2)	Te2^ii—Te2—Cs1	66.666 (5)
Te1^ix—Cs1—Te2	141.105 (15)	Te2^x—Te2—Cs1	113.334 (5)
Te1^x—Cs1—Te2	66.158 (10)	U1^iii—Te2—Cs1^xi	123.787 (8)
Te1^ii—Cs1—Te2	103.957 (12)	U1—Te2—Cs1^xi	97.292 (11)
Te1^xi—Cs1—Te2	97.637 (11)	Te2^ii—Te2—Cs1^xi	113.334 (5)
Te1^ix—Cs1—Te2^ii	97.637 (11)	Te2^x—Te2—Cs1^xi	66.666 (5)
Te1^x—Cs1—Te2^ii	103.957 (12)	Cs1—Te2—Cs1^xi	118.525 (15)
Te1^ii—Cs1—Te2^ii	66.158 (10)	Zr1^xvi—Te3—Zr1^xiv	66.193 (16)
Te1^xi—Cs1—Te2^ii	141.105 (15)	Zr1^xvi—Te3—U1^iii	143.209 (16)
Te2—Cs1—Te2^ii	46.667 (9)	Zr1^xiv—Te3—U1^iii	77.015 (10)
Te1^ix—Cs1—Te2^xi	103.957 (12)	Zr1^xvi—Te3—U1^iv	77.015 (10)
Te1^x—Cs1—Te2^xi	97.637 (11)	Zr1^xiv—Te3—U1^iv	143.209 (16)
Te1^ii—Cs1—Te2^xi	141.105 (15)	U1^iii—Te3—U1^iv	139.78 (2)
Te1^xi—Cs1—Te2^xi	66.158 (10)	Zr1^xvi—Te3—Cs1	87.805 (9)
Te2—Cs1—Te2^xi	61.475 (15)	Zr1^xiv—Te3—Cs1	87.805 (9)
Te2^ii—Cs1—Te2^xi	80.574 (16)	U1^iii—Te3—Cs1	90.901 (4)
Te1^ix—Cs1—Te2^xii	66.158 (10)	U1^iv—Te3—Cs1	90.901 (4)
Te1^x—Cs1—Te2^xii	141.105 (15)	Zr1^xvi—Te3—Cs1^xvii	87.805 (9)
Te1^ii—Cs1—Te2^xii	97.637 (11)	Zr1^xiv—Te3—Cs1^xvii	87.805 (9)
Te1^xi—Cs1—Te2^xii	103.957 (12)	U1^iii—Te3—Cs1^xvii	90.901 (4)
Te2—Cs1—Te2^xii	80.574 (16)	U1^iv—Te3—Cs1^xvii	90.901 (4)
Te2^ii—Cs1—Te2^xii	61.475 (15)	Cs1—Te3—Cs1^xvii	174.76 (2)
Te2^xi—Cs1—Te2^xii	46.667 (9)

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