The material described by CsTi2(CuTe4)2 crystallizes in the monoclinic Cm space group. Cs(1) is bonded in a 9-coordinate geometry to one Te(5), two equivalent Te(1), two equivalent Te(3), two equivalent Te(4), and two equivalent Te(8) atoms. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a 8-coordinate geometry to two equivalent Cu(2), one Te(1), one Te(7), two equivalent Te(4), and two equivalent Te(6) atoms. In the second Ti site, Ti(2) is bonded in a 8-coordinate geometry to two equivalent Cu(1), one Te(2), one Te(8), two equivalent Te(3), and two equivalent Te(5) atoms. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a 8-coordinate geometry to two equivalent Ti(2), two equivalent Cu(2), one Te(1), one Te(3), and two equivalent Te(2) atoms. In the second Cu site, Cu(2) is bonded in a 8-coordinate geometry to two equivalent Ti(1), two equivalent Cu(1), one Te(2), one Te(4), and two equivalent Te(1) atoms. There are eight inequivalent Te sites. In the first Te site, Te(1) is bonded in a 6-coordinate geometry to two equivalent Cs(1), one Ti(1), one Cu(1), and two equivalent Cu(2) atoms. In the second Te site, Te(2) is bonded in a 4-coordinate geometry to one Ti(2), one Cu(2), and two equivalent Cu(1) atoms. In the third Te site, Te(3) is bonded in a 5-coordinate geometry to two equivalent Cs(1), two equivalent Ti(2), and one Cu(1) atom. In the fourth Te site, Te(4) is bonded in a 5-coordinate geometry to two equivalent Cs(1), two equivalent Ti(1), and one Cu(2) atom. In the fifth Te site, Te(5) is bonded in a distorted L-shaped geometry to one Cs(1) and two equivalent Ti(2) atoms. In the sixth Te site, Te(6) is bonded in a distorted L-shaped geometry to two equivalent Ti(1) atoms. In the seventh Te site, Te(7) is bonded in a distorted single-bond geometry to one Ti(1) atom. In the eighth Te site, Te(8) is bonded in a 1-coordinate geometry to two equivalent Cs(1) and one Ti(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_CsTi2(CuTe4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.243
_cell_length_b   10.243
_cell_length_c   13.453
_cell_angle_alpha   51.252
_cell_angle_beta   51.252
_cell_angle_gamma   22.704
_symmetry_Int_Tables_number   1
_cell_volume   419.344
_cell_formula_units_Z   1
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  0.989  0.989  0.369  1.0
  Ti  Ti1  1  0.703  0.703  0.802  1.0
  Ti  Ti2  1  0.298  0.298  0.193  1.0
  Cu  Cu3  1  0.759  0.759  0.065  1.0
  Cu  Cu4  1  0.242  0.242  0.936  1.0
  Te  Te5  1  0.631  0.631  0.051  1.0
  Te  Te6  1  0.370  0.370  0.944  1.0
  Te  Te7  1  0.677  0.677  0.312  1.0
  Te  Te8  1  0.324  0.324  0.691  1.0
  Te  Te9  1  0.919  0.919  0.147  1.0
  Te  Te10  1  0.082  0.082  0.849  1.0
  Te  Te11  1  0.689  0.689  0.602  1.0
  Te  Te12  1  0.306  0.306  0.402  1.0
[/CIF]
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The material described by CsTi2(CuTe4)2 crystallizes in the monoclinic Cm space group. Cs(1) is bonded in a 9-coordinate geometry to one Te(5), two equivalent Te(1), two equivalent Te(3), two equivalent Te(4), and two equivalent Te(8) atoms. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a 8-coordinate geometry to two equivalent Cu(2), one Te(1), one Te(7), two equivalent Te(4), and two equivalent Te(6) atoms. In the second Ti site, Ti(2) is bonded in a 8-coordinate geometry to two equivalent Cu(1), one Te(2), one Te(8), two equivalent Te(3), and two equivalent Te(5) atoms. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a 8-coordinate geometry to two equivalent Ti(2), two equivalent Cu(2), one Te(1), one Te(3), and two equivalent Te(2) atoms. In the second Cu site, Cu(2) is bonded in a 8-coordinate geometry to two equivalent Ti(1), two equivalent Cu(1), one Te(2), one Te(4), and two equivalent Te(1) atoms. There are eight inequivalent Te sites. In the first Te site, Te(1) is bonded in a 6-coordinate geometry to two equivalent Cs(1), one Ti(1), one Cu(1), and two equivalent Cu(2) atoms. In the second Te site, Te(2) is bonded in a 4-coordinate geometry to one Ti(2), one Cu(2), and two equivalent Cu(1) atoms. In the third Te site, Te(3) is bonded in a 5-coordinate geometry to two equivalent Cs(1), two equivalent Ti(2), and one Cu(1) atom. In the fourth Te site, Te(4) is bonded in a 5-coordinate geometry to two equivalent Cs(1), two equivalent Ti(1), and one Cu(2) atom. In the fifth Te site, Te(5) is bonded in a distorted L-shaped geometry to one Cs(1) and two equivalent Ti(2) atoms. In the sixth Te site, Te(6) is bonded in a distorted L-shaped geometry to two equivalent Ti(1) atoms. In the seventh Te site, Te(7) is bonded in a distorted single-bond geometry to one Ti(1) atom. In the eighth Te site, Te(8) is bonded in a 1-coordinate geometry to two equivalent Cs(1) and one Ti(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_CsTi2(CuTe4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.243
_cell_length_b   10.243
_cell_length_c   13.453
_cell_angle_alpha   51.252
_cell_angle_beta   51.252
_cell_angle_gamma   22.704
_symmetry_Int_Tables_number   1
_cell_volume   419.344
_cell_formula_units_Z   1
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  0.989  0.989  0.369  1.0
  Ti  Ti1  1  0.703  0.703  0.802  1.0
  Ti  Ti2  1  0.298  0.298  0.193  1.0
  Cu  Cu3  1  0.759  0.759  0.065  1.0
  Cu  Cu4  1  0.242  0.242  0.936  1.0
  Te  Te5  1  0.631  0.631  0.051  1.0
  Te  Te6  1  0.370  0.370  0.944  1.0
  Te  Te7  1  0.677  0.677  0.312  1.0
  Te  Te8  1  0.324  0.324  0.691  1.0
  Te  Te9  1  0.919  0.919  0.147  1.0
  Te  Te10  1  0.082  0.082  0.849  1.0
  Te  Te11  1  0.689  0.689  0.602  1.0
  Te  Te12  1  0.306  0.306  0.402  1.0
[/CIF]
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