The material structure described by CsUZrTe5 crystallizes in the orthorhombic Pmma space group. Cs(1) is bonded to two equivalent Te(3), four equivalent Te(2), and six equivalent Te(1) atoms to form distorted CsTe12 cuboctahedra that share corners with two equivalent Cs(1)Te12 cuboctahedra, corners with four equivalent Zr(1)Te6 octahedra, edges with four equivalent Cs(1)Te12 cuboctahedra, faces with two equivalent Cs(1)Te12 cuboctahedra, and faces with four equivalent Zr(1)Te6 octahedra. The corner-sharing octahedral tilt angles are 21°. U(1) is bonded in a 8-coordinate geometry to two equivalent Te(1), two equivalent Te(3), and four equivalent Te(2) atoms. Zr(1) is bonded to two equivalent Te(3) and four equivalent Te(1) atoms to form ZrTe6 octahedra that share corners with four equivalent Cs(1)Te12 cuboctahedra, faces with four equivalent Cs(1)Te12 cuboctahedra, and faces with two equivalent Zr(1)Te6 octahedra. There are three inequivalent Te sites. In the first Te site, Te(1) is bonded to three equivalent Cs(1), one U(1), and two equivalent Zr(1) atoms to form a mixture of distorted face, corner, and edge-sharing TeCs3Zr2U octahedra. The corner-sharing octahedral tilt angles range from 0-73°. In the second Te site, Te(2) is bonded in a 6-coordinate geometry to two equivalent Cs(1), two equivalent U(1), and two equivalent Te(2) atoms. In the third Te site, Te(3) is bonded in a 6-coordinate geometry to two equivalent Cs(1), two equivalent U(1), and two equivalent Zr(1) atoms. is represented by the CIF file [CIF]
data_CsZrUTe5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.415
_cell_length_b   8.600
_cell_length_c   10.473
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   577.731
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Cs  Cs0  1  0.250  0.500  0.786  1.0
  Cs  Cs1  1  0.750  0.500  0.214  1.0
  Zr  Zr2  1  0.500  0.000  0.000  1.0
  Zr  Zr3  1  0.000  0.000  0.000  1.0
  U  U4  1  0.250  0.000  0.340  1.0
  U  U5  1  0.750  0.000  0.660  1.0
  Te  Te6  1  0.250  0.755  0.122  1.0
  Te  Te7  1  0.750  0.755  0.878  1.0
  Te  Te8  1  0.750  0.245  0.878  1.0
  Te  Te9  1  0.250  0.245  0.122  1.0
  Te  Te10  1  0.500  0.759  0.500  1.0
  Te  Te11  1  0.000  0.759  0.500  1.0
  Te  Te12  1  0.500  0.241  0.500  1.0
  Te  Te13  1  0.000  0.241  0.500  1.0
  Te  Te14  1  0.250  0.000  0.766  1.0
  Te  Te15  1  0.750  0.000  0.234  1.0
[/CIF]
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The material structure described by CsUZrTe5 crystallizes in the orthorhombic Pmma space group. Cs(1) is bonded to two equivalent Te(3), four equivalent Te(2), and six equivalent Te(1) atoms to form distorted CsTe12 cuboctahedra that share corners with two equivalent Cs(1)Te12 cuboctahedra, corners with four equivalent Zr(1)Te6 octahedra, edges with four equivalent Cs(1)Te12 cuboctahedra, faces with two equivalent Cs(1)Te12 cuboctahedra, and faces with four equivalent Zr(1)Te6 octahedra. The corner-sharing octahedral tilt angles are 21°. U(1) is bonded in a 8-coordinate geometry to two equivalent Te(1), two equivalent Te(3), and four equivalent Te(2) atoms. Zr(1) is bonded to two equivalent Te(3) and four equivalent Te(1) atoms to form ZrTe6 octahedra that share corners with four equivalent Cs(1)Te12 cuboctahedra, faces with four equivalent Cs(1)Te12 cuboctahedra, and faces with two equivalent Zr(1)Te6 octahedra. There are three inequivalent Te sites. In the first Te site, Te(1) is bonded to three equivalent Cs(1), one U(1), and two equivalent Zr(1) atoms to form a mixture of distorted face, corner, and edge-sharing TeCs3Zr2U octahedra. The corner-sharing octahedral tilt angles range from 0-73°. In the second Te site, Te(2) is bonded in a 6-coordinate geometry to two equivalent Cs(1), two equivalent U(1), and two equivalent Te(2) atoms. In the third Te site, Te(3) is bonded in a 6-coordinate geometry to two equivalent Cs(1), two equivalent U(1), and two equivalent Zr(1) atoms. is represented by the CIF file [CIF]
data_CsZrUTe5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.415
_cell_length_b   8.600
_cell_length_c   10.473
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   577.731
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Cs  Cs0  1  0.250  0.500  0.786  1.0
  Cs  Cs1  1  0.750  0.500  0.214  1.0
  Zr  Zr2  1  0.500  0.000  0.000  1.0
  Zr  Zr3  1  0.000  0.000  0.000  1.0
  U  U4  1  0.250  0.000  0.340  1.0
  U  U5  1  0.750  0.000  0.660  1.0
  Te  Te6  1  0.250  0.755  0.122  1.0
  Te  Te7  1  0.750  0.755  0.878  1.0
  Te  Te8  1  0.750  0.245  0.878  1.0
  Te  Te9  1  0.250  0.245  0.122  1.0
  Te  Te10  1  0.500  0.759  0.500  1.0
  Te  Te11  1  0.000  0.759  0.500  1.0
  Te  Te12  1  0.500  0.241  0.500  1.0
  Te  Te13  1  0.000  0.241  0.500  1.0
  Te  Te14  1  0.250  0.000  0.766  1.0
  Te  Te15  1  0.750  0.000  0.234  1.0
[/CIF]
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