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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.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536806013584/wm2013sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536806013584/wm2013Isup2.hkl
Contains datablock I

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 top

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 top
Crystal data top
CsZrUTe5F(000) = 894
Mr = 1100.16Dx = 6.675 Mg m3
Orthorhombic, PmmaMo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2a 2aCell parameters from 4900 reflections
a = 6.3101 (8) Åθ = 2.5–28.9°
b = 8.2299 (10) ŵ = 31.99 mm1
c = 10.5401 (13) ÅT = 153 K
V = 547.36 (12) Å3Needle, black
Z = 20.34 × 0.06 × 0.06 mm
Data collection top
Bruker SMART 1000 CCD area-detector
diffractometer
801 independent reflections
Radiation source: fine-focus sealed tube769 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.038
ω scansθmax = 28.9°, θmin = 1.9°
Absorption correction: numerical
face-indexed (SHELXTL; Sheldrick, 2003)
h = 88
Tmin = 0.039, Tmax = 0.217k = 1111
6537 measured reflectionsl = 1414
Refinement top
Refinement on F20 restraints
Least-squares matrix: fullPrimary atom site location: structure-invariant direct methods
R[F2 > 2σ(F2)] = 0.025Secondary atom site location: difference Fourier map
wR(F2) = 0.067 w = 1/[σ2(Fo2) + (0.04P)2]
where P = (Fo2 + 2Fc2)/3
S = 1.27(Δ/σ)max < 0.001
801 reflectionsΔρmax = 3.85 e Å3
28 parametersΔρmin = 2.55 e Å3
Special details top

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 (Å2) top
xyzUiso*/Ueq
U10.25000.00000.33923 (3)0.01280 (14)
Zr10.00000.00000.00000.0100 (2)
Cs10.25000.50000.78824 (6)0.01443 (17)
Te10.25000.25276 (5)0.12167 (4)0.01029 (15)
Te20.00000.25266 (5)0.50000.01341 (16)
Te30.25000.00000.77038 (6)0.01101 (17)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
U10.0154 (2)0.0130 (2)0.0101 (2)0.0000.0000.000
Zr10.0102 (4)0.0126 (4)0.0072 (4)0.0000.0004 (3)0.000
Cs10.0155 (3)0.0157 (3)0.0121 (3)0.0000.0000.000
Te10.0113 (3)0.0097 (3)0.0098 (3)0.0000.0000.00089 (15)
Te20.0200 (3)0.0116 (3)0.0086 (3)0.0000.00243 (16)0.000
Te30.0106 (3)0.0175 (3)0.0049 (3)0.0000.0000.000
Geometric parameters (Å, º) top
U1—Te13.0961 (6)Cs1—Te2ii3.9828 (6)
U1—Te1i3.0961 (6)Cs1—Te2xi3.9828 (6)
U1—Te2ii3.1118 (4)Cs1—Te2xii3.9828 (6)
U1—Te23.1118 (4)Cs1—Te1xiii4.0609 (8)
U1—Te2iii3.1118 (4)Cs1—Te1xiv4.0608 (8)
U1—Te2i3.1118 (4)Cs1—Te34.1193 (5)
U1—Te3iii3.3599 (4)Cs1—Te3xv4.1193 (5)
U1—Te3iv3.3599 (4)Te1—Zr1i2.9087 (4)
Zr1—Te3iii2.8890 (6)Te1—Cs1ix3.8725 (4)
Zr1—Te3v2.8890 (6)Te1—Cs1xi3.8725 (4)
Zr1—Te1vi2.9087 (4)Te1—Cs1v4.0609 (8)
Zr1—Te1vii2.9087 (4)Te2—U1iii3.1118 (4)
Zr1—Te1i2.9087 (4)Te2—Te2ii3.1551 (4)
Zr1—Te12.9087 (4)Te2—Te2x3.1551 (4)
Te2—Te2ii3.1551 (4)Te2—Cs1xi3.9828 (6)
Zr1—Zr1viii3.1551 (4)Te3—Zr1xvi2.8890 (6)
Cs1—Te1ix3.8725 (5)Te3—Zr1xiv2.8890 (6)
Cs1—Te1x3.8725 (5)Te3—U1iii3.3599 (4)
Cs1—Te1ii3.8725 (5)Te3—U1iv3.3599 (4)
Cs1—Te1xi3.8725 (5)Te3—Cs1xvii4.1193 (5)
Cs1—Te23.9828 (6)
Te1—U1—Te1i84.42 (2)Te1ix—Cs1—Te1xiii61.610 (11)
Te1—U1—Te2ii87.384 (13)Te1x—Cs1—Te1xiii92.928 (13)
Te1i—U1—Te2ii148.459 (6)Te1ii—Cs1—Te1xiii92.928 (14)
Te1—U1—Te287.384 (13)Te1xi—Cs1—Te1xiii61.610 (11)
Te1i—U1—Te2148.459 (6)Te2—Cs1—Te1xiii156.383 (6)
Te2ii—U1—Te260.921 (10)Te2ii—Cs1—Te1xiii156.383 (6)
Te1—U1—Te2iii148.459 (6)Te2xi—Cs1—Te1xiii113.832 (11)
Te1i—U1—Te2iii87.385 (12)Te2xii—Cs1—Te1xiii113.832 (11)
Te2ii—U1—Te2iii114.014 (15)Te1ix—Cs1—Te1xiv92.928 (14)
Te2—U1—Te2iii83.856 (16)Te1x—Cs1—Te1xiv61.610 (11)
Te1—U1—Te2i148.459 (6)Te1ii—Cs1—Te1xiv61.610 (11)
Te1i—U1—Te2i87.385 (12)Te1xi—Cs1—Te1xiv92.928 (14)
Te2ii—U1—Te2i83.856 (16)Te2—Cs1—Te1xiv113.832 (11)
Te2—U1—Te2i114.014 (15)Te2ii—Cs1—Te1xiv113.832 (11)
Te2iii—U1—Te2i60.921 (11)Te2xi—Cs1—Te1xiv156.383 (6)
Te1—U1—Te3iii75.246 (9)Te2xii—Cs1—Te1xiv156.383 (6)
Te1i—U1—Te3iii75.246 (8)Te1xiii—Cs1—Te1xiv60.141 (17)
Te2ii—U1—Te3iii131.550 (7)Te1ix—Cs1—Te3122.418 (8)
Te2—U1—Te3iii73.214 (9)Te1x—Cs1—Te359.091 (8)
Te2iii—U1—Te3iii73.214 (9)Te1ii—Cs1—Te359.091 (7)
Te2i—U1—Te3iii131.550 (7)Te1xi—Cs1—Te3122.418 (7)
Te1—U1—Te3iv75.246 (9)Te2—Cs1—Te356.945 (10)
Te1i—U1—Te3iv75.246 (9)Te2ii—Cs1—Te356.945 (10)
Te2ii—U1—Te3iv73.214 (9)Te2xi—Cs1—Te3118.405 (15)
Te2—U1—Te3iv131.550 (7)Te2xii—Cs1—Te3118.405 (15)
Te2iii—U1—Te3iv131.550 (7)Te1xiii—Cs1—Te3122.691 (16)
Te2i—U1—Te3iv73.214 (9)Te1xiv—Cs1—Te362.550 (11)
Te3iii—U1—Te3iv139.78 (2)Te1ix—Cs1—Te3xv59.091 (7)
Te3iii—Zr1—Te3v180.0Te1x—Cs1—Te3xv122.418 (7)
Te3iii—Zr1—Te1vi94.198 (10)Te1ii—Cs1—Te3xv122.418 (8)
Te3v—Zr1—Te1vi85.802 (10)Te1xi—Cs1—Te3xv59.091 (8)
Te3iii—Zr1—Te1vii94.198 (11)Te2—Cs1—Te3xv118.405 (15)
Te3v—Zr1—Te1vii85.802 (11)Te2ii—Cs1—Te3xv118.405 (15)
Te1vi—Zr1—Te1vii91.315 (16)Te2xi—Cs1—Te3xv56.945 (10)
Te3iii—Zr1—Te1i85.802 (11)Te2xii—Cs1—Te3xv56.945 (10)
Te3v—Zr1—Te1i94.198 (11)Te1xiii—Cs1—Te3xv62.550 (11)
Te1vi—Zr1—Te1i88.685 (16)Te1xiv—Cs1—Te3xv122.691 (16)
Te1vii—Zr1—Te1i180.00 (2)Te3—Cs1—Te3xv174.76 (2)
Te3iii—Zr1—Te185.802 (10)Zr1—Te1—Zr1i65.688 (12)
Te3v—Zr1—Te194.198 (10)Zr1—Te1—U181.143 (13)
Te1vi—Zr1—Te1180.0Zr1i—Te1—U181.143 (13)
Te1vii—Zr1—Te188.685 (16)Zr1—Te1—Cs1ix157.783 (12)
Te1i—Zr1—Te191.315 (16)Zr1i—Te1—Cs1ix92.408 (10)
Te3iii—Zr1—Zr1i123.097 (8)U1—Te1—Cs1ix99.871 (13)
Te3v—Zr1—Zr1i56.903 (8)Zr1—Te1—Cs1xi92.408 (9)
Te1vi—Zr1—Zr1i122.844 (6)Zr1i—Te1—Cs1xi157.783 (12)
Te1vii—Zr1—Zr1i122.844 (6)U1—Te1—Cs1xi99.871 (13)
Te1i—Zr1—Zr1i57.156 (6)Cs1ix—Te1—Cs1xi109.123 (15)
Te1—Zr1—Zr1i57.156 (6)Zr1—Te1—Cs1v88.670 (13)
Te3iii—Zr1—Zr1viii56.903 (8)Zr1i—Te1—Cs1v88.670 (13)
Te3v—Zr1—Zr1viii123.097 (8)U1—Te1—Cs1v167.858 (14)
Te1vi—Zr1—Zr1viii57.156 (6)Cs1ix—Te1—Cs1v87.072 (14)
Te1vii—Zr1—Zr1viii57.156 (6)Cs1xi—Te1—Cs1v87.072 (14)
Te1i—Zr1—Zr1viii122.844 (6)U1iii—Te2—U196.143 (16)
Te1—Zr1—Zr1viii122.844 (6)U1iii—Te2—Te2ii120.461 (5)
Zr1i—Zr1—Zr1viii180.0U1—Te2—Te2ii59.540 (6)
Te1ix—Cs1—Te1x151.61 (2)U1iii—Te2—Te2x59.539 (5)
Te1ix—Cs1—Te1ii63.395 (13)U1—Te2—Te2x120.460 (6)
Te1x—Cs1—Te1ii109.122 (15)Te2ii—Te2—Te2x180.00 (3)
Te1ix—Cs1—Te1xi109.122 (15)U1iii—Te2—Cs197.293 (11)
Te1x—Cs1—Te1xi63.395 (13)U1—Te2—Cs1123.787 (8)
Te1ii—Cs1—Te1xi151.61 (2)Te2ii—Te2—Cs166.666 (5)
Te1ix—Cs1—Te2141.105 (15)Te2x—Te2—Cs1113.334 (5)
Te1x—Cs1—Te266.158 (10)U1iii—Te2—Cs1xi123.787 (8)
Te1ii—Cs1—Te2103.957 (12)U1—Te2—Cs1xi97.292 (11)
Te1xi—Cs1—Te297.637 (11)Te2ii—Te2—Cs1xi113.334 (5)
Te1ix—Cs1—Te2ii97.637 (11)Te2x—Te2—Cs1xi66.666 (5)
Te1x—Cs1—Te2ii103.957 (12)Cs1—Te2—Cs1xi118.525 (15)
Te1ii—Cs1—Te2ii66.158 (10)Zr1xvi—Te3—Zr1xiv66.193 (16)
Te1xi—Cs1—Te2ii141.105 (15)Zr1xvi—Te3—U1iii143.209 (16)
Te2—Cs1—Te2ii46.667 (9)Zr1xiv—Te3—U1iii77.015 (10)
Te1ix—Cs1—Te2xi103.957 (12)Zr1xvi—Te3—U1iv77.015 (10)
Te1x—Cs1—Te2xi97.637 (11)Zr1xiv—Te3—U1iv143.209 (16)
Te1ii—Cs1—Te2xi141.105 (15)U1iii—Te3—U1iv139.78 (2)
Te1xi—Cs1—Te2xi66.158 (10)Zr1xvi—Te3—Cs187.805 (9)
Te2—Cs1—Te2xi61.475 (15)Zr1xiv—Te3—Cs187.805 (9)
Te2ii—Cs1—Te2xi80.574 (16)U1iii—Te3—Cs190.901 (4)
Te1ix—Cs1—Te2xii66.158 (10)U1iv—Te3—Cs190.901 (4)
Te1x—Cs1—Te2xii141.105 (15)Zr1xvi—Te3—Cs1xvii87.805 (9)
Te1ii—Cs1—Te2xii97.637 (11)Zr1xiv—Te3—Cs1xvii87.805 (9)
Te1xi—Cs1—Te2xii103.957 (12)U1iii—Te3—Cs1xvii90.901 (4)
Te2—Cs1—Te2xii80.574 (16)U1iv—Te3—Cs1xvii90.901 (4)
Te2ii—Cs1—Te2xii61.475 (15)Cs1—Te3—Cs1xvii174.76 (2)
Te2xi—Cs1—Te2xii46.667 (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, z1; (vi) x, y, z; (vii) x1/2, y, z; (viii) x1/2, y, z; (ix) x+1, y+1, z+1; (x) x1/2, 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, y1, z.
 

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