The material described by CsUTiTe5 crystallizes in the orthorhombic Pmma space group. Cs(1) is bonded to two equivalent Te(3), four equivalent Te(1), and six equivalent Te(2) atoms to form distorted CsTe12 cuboctahedra that share corners with two equivalent Cs(1)Te12 cuboctahedra, corners with four equivalent Ti(1)Te6 octahedra, edges with four equivalent Cs(1)Te12 cuboctahedra, faces with two equivalent Cs(1)Te12 cuboctahedra, and faces with four equivalent Ti(1)Te6 octahedra. The corner-sharing octahedral tilt angles are 18°. U(1) is bonded in a 8-coordinate geometry to two equivalent Te(2), two equivalent Te(3), and four equivalent Te(1) atoms. Ti(1) is bonded to two equivalent Te(3) and four equivalent Te(2) atoms to form TiTe6 octahedra that share corners with four equivalent Cs(1)Te12 cuboctahedra, faces with four equivalent Cs(1)Te12 cuboctahedra, and faces with two equivalent Ti(1)Te6 octahedra. There are three inequivalent Te sites. In the first Te site, Te(1) is bonded in a 6-coordinate geometry to two equivalent Cs(1), two equivalent U(1), and two equivalent Te(1) atoms. In the second Te site, Te(2) is bonded to three equivalent Cs(1), one U(1), and two equivalent Ti(1) atoms to form a mixture of distorted edge, face, and corner-sharing TeCs3UTi2 octahedra. The corner-sharing octahedral tilt angles range from 0-77°. In the third Te site, Te(3) is bonded in a 4-coordinate geometry to two equivalent Cs(1), two equivalent U(1), and two equivalent Ti(1) atoms. is represented by the CIF file [CIF]
data_CsUTiTe5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.191
_cell_length_b   8.562
_cell_length_c   10.342
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   548.253
_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  0.750  0.500  0.214  1.0
  Cs  Cs1  1  0.250  0.500  0.786  1.0
  U  U2  1  0.750  0.000  0.670  1.0
  U  U3  1  0.250  0.000  0.330  1.0
  Ti  Ti4  1  0.000  0.000  0.000  1.0
  Ti  Ti5  1  0.500  0.000  0.000  1.0
  Te  Te6  1  0.000  0.757  0.500  1.0
  Te  Te7  1  0.750  0.240  0.890  1.0
  Te  Te8  1  0.750  0.760  0.890  1.0
  Te  Te9  1  0.000  0.243  0.500  1.0
  Te  Te10  1  0.250  0.000  0.774  1.0
  Te  Te11  1  0.750  0.000  0.226  1.0
  Te  Te12  1  0.500  0.757  0.500  1.0
  Te  Te13  1  0.250  0.760  0.110  1.0
  Te  Te14  1  0.250  0.240  0.110  1.0
  Te  Te15  1  0.500  0.243  0.500  1.0
[/CIF]
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The material described by CsUTiTe5 crystallizes in the orthorhombic Pmma space group. Cs(1) is bonded to two equivalent Te(3), four equivalent Te(1), and six equivalent Te(2) atoms to form distorted CsTe12 cuboctahedra that share corners with two equivalent Cs(1)Te12 cuboctahedra, corners with four equivalent Ti(1)Te6 octahedra, edges with four equivalent Cs(1)Te12 cuboctahedra, faces with two equivalent Cs(1)Te12 cuboctahedra, and faces with four equivalent Ti(1)Te6 octahedra. The corner-sharing octahedral tilt angles are 18°. U(1) is bonded in a 8-coordinate geometry to two equivalent Te(2), two equivalent Te(3), and four equivalent Te(1) atoms. Ti(1) is bonded to two equivalent Te(3) and four equivalent Te(2) atoms to form TiTe6 octahedra that share corners with four equivalent Cs(1)Te12 cuboctahedra, faces with four equivalent Cs(1)Te12 cuboctahedra, and faces with two equivalent Ti(1)Te6 octahedra. There are three inequivalent Te sites. In the first Te site, Te(1) is bonded in a 6-coordinate geometry to two equivalent Cs(1), two equivalent U(1), and two equivalent Te(1) atoms. In the second Te site, Te(2) is bonded to three equivalent Cs(1), one U(1), and two equivalent Ti(1) atoms to form a mixture of distorted edge, face, and corner-sharing TeCs3UTi2 octahedra. The corner-sharing octahedral tilt angles range from 0-77°. In the third Te site, Te(3) is bonded in a 4-coordinate geometry to two equivalent Cs(1), two equivalent U(1), and two equivalent Ti(1) atoms. is represented by the CIF file [CIF]
data_CsUTiTe5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.191
_cell_length_b   8.562
_cell_length_c   10.342
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   548.253
_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  0.750  0.500  0.214  1.0
  Cs  Cs1  1  0.250  0.500  0.786  1.0
  U  U2  1  0.750  0.000  0.670  1.0
  U  U3  1  0.250  0.000  0.330  1.0
  Ti  Ti4  1  0.000  0.000  0.000  1.0
  Ti  Ti5  1  0.500  0.000  0.000  1.0
  Te  Te6  1  0.000  0.757  0.500  1.0
  Te  Te7  1  0.750  0.240  0.890  1.0
  Te  Te8  1  0.750  0.760  0.890  1.0
  Te  Te9  1  0.000  0.243  0.500  1.0
  Te  Te10  1  0.250  0.000  0.774  1.0
  Te  Te11  1  0.750  0.000  0.226  1.0
  Te  Te12  1  0.500  0.757  0.500  1.0
  Te  Te13  1  0.250  0.760  0.110  1.0
  Te  Te14  1  0.250  0.240  0.110  1.0
  Te  Te15  1  0.500  0.243  0.500  1.0
[/CIF]
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