The material described by CsSiTe3 crystallizes in the monoclinic Cc space group. There are two inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a 7-coordinate geometry to one Te(2), one Te(5), one Te(6), two equivalent Te(1), and two equivalent Te(3) atoms. In the second Cs site, Cs(2) is bonded in a 7-coordinate geometry to one Te(2), one Te(4), one Te(6), two equivalent Te(3), and two equivalent Te(5) atoms. There are two inequivalent Si sites. In the first Si site, Si(1) is bonded to one Te(1), one Te(3), one Te(4), and one Te(6) atom to form corner-sharing SiTe4 tetrahedra. In the second Si site, Si(2) is bonded to one Te(1), one Te(2), one Te(5), and one Te(6) atom to form corner-sharing SiTe4 tetrahedra. There are six inequivalent Te sites. In the first Te site, Te(1) is bonded in a 4-coordinate geometry to two equivalent Cs(1), one Si(1), and one Si(2) atom. In the second Te site, Te(2) is bonded in a distorted rectangular see-saw-like geometry to one Cs(1), one Cs(2), one Si(2), and one Te(4) atom. In the third Te site, Te(3) is bonded in a 5-coordinate geometry to two equivalent Cs(1), two equivalent Cs(2), and one Si(1) atom. In the fourth Te site, Te(4) is bonded in a 1-coordinate geometry to one Cs(2), one Si(1), and one Te(2) atom. In the fifth Te site, Te(5) is bonded in a 1-coordinate geometry to one Cs(1), two equivalent Cs(2), and one Si(2) atom. In the sixth Te site, Te(6) is bonded in a 2-coordinate geometry to one Cs(1), one Cs(2), one Si(1), and one Si(2) atom. is represented by the CIF card [CIF]
data_CsSiTe3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.285
_cell_length_b   8.285
_cell_length_c   13.561
_cell_angle_alpha   84.534
_cell_angle_beta   84.534
_cell_angle_gamma   117.899
_symmetry_Int_Tables_number   1
_cell_volume   808.532
_cell_formula_units_Z   4
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  0.723  0.222  0.188  1.0
  Cs  Cs1  1  0.476  0.659  0.414  1.0
  Cs  Cs2  1  0.222  0.723  0.688  1.0
  Cs  Cs3  1  0.659  0.476  0.914  1.0
  Si  Si4  1  0.168  0.058  0.388  1.0
  Si  Si5  1  0.052  0.899  0.132  1.0
  Si  Si6  1  0.899  0.052  0.632  1.0
  Si  Si7  1  0.058  0.168  0.888  1.0
  Te  Te8  1  0.210  0.199  0.204  1.0
  Te  Te9  1  0.146  0.687  0.225  1.0
  Te  Te10  1  0.457  0.154  0.455  1.0
  Te  Te11  1  0.966  0.703  0.415  1.0
  Te  Te12  1  0.154  0.457  0.955  1.0
  Te  Te13  1  0.714  0.764  0.134  1.0
  Te  Te14  1  0.199  0.210  0.704  1.0
  Te  Te15  1  0.764  0.714  0.634  1.0
  Te  Te16  1  0.687  0.146  0.725  1.0
  Te  Te17  1  0.201  0.971  0.951  1.0
  Te  Te18  1  0.971  0.201  0.451  1.0
  Te  Te19  1  0.703  0.966  0.915  1.0
[/CIF]
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The material described by CsSiTe3 crystallizes in the monoclinic Cc space group. There are two inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a 7-coordinate geometry to one Te(2), one Te(5), one Te(6), two equivalent Te(1), and two equivalent Te(3) atoms. In the second Cs site, Cs(2) is bonded in a 7-coordinate geometry to one Te(2), one Te(4), one Te(6), two equivalent Te(3), and two equivalent Te(5) atoms. There are two inequivalent Si sites. In the first Si site, Si(1) is bonded to one Te(1), one Te(3), one Te(4), and one Te(6) atom to form corner-sharing SiTe4 tetrahedra. In the second Si site, Si(2) is bonded to one Te(1), one Te(2), one Te(5), and one Te(6) atom to form corner-sharing SiTe4 tetrahedra. There are six inequivalent Te sites. In the first Te site, Te(1) is bonded in a 4-coordinate geometry to two equivalent Cs(1), one Si(1), and one Si(2) atom. In the second Te site, Te(2) is bonded in a distorted rectangular see-saw-like geometry to one Cs(1), one Cs(2), one Si(2), and one Te(4) atom. In the third Te site, Te(3) is bonded in a 5-coordinate geometry to two equivalent Cs(1), two equivalent Cs(2), and one Si(1) atom. In the fourth Te site, Te(4) is bonded in a 1-coordinate geometry to one Cs(2), one Si(1), and one Te(2) atom. In the fifth Te site, Te(5) is bonded in a 1-coordinate geometry to one Cs(1), two equivalent Cs(2), and one Si(2) atom. In the sixth Te site, Te(6) is bonded in a 2-coordinate geometry to one Cs(1), one Cs(2), one Si(1), and one Si(2) atom. is represented by the CIF card [CIF]
data_CsSiTe3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.285
_cell_length_b   8.285
_cell_length_c   13.561
_cell_angle_alpha   84.534
_cell_angle_beta   84.534
_cell_angle_gamma   117.899
_symmetry_Int_Tables_number   1
_cell_volume   808.532
_cell_formula_units_Z   4
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  0.723  0.222  0.188  1.0
  Cs  Cs1  1  0.476  0.659  0.414  1.0
  Cs  Cs2  1  0.222  0.723  0.688  1.0
  Cs  Cs3  1  0.659  0.476  0.914  1.0
  Si  Si4  1  0.168  0.058  0.388  1.0
  Si  Si5  1  0.052  0.899  0.132  1.0
  Si  Si6  1  0.899  0.052  0.632  1.0
  Si  Si7  1  0.058  0.168  0.888  1.0
  Te  Te8  1  0.210  0.199  0.204  1.0
  Te  Te9  1  0.146  0.687  0.225  1.0
  Te  Te10  1  0.457  0.154  0.455  1.0
  Te  Te11  1  0.966  0.703  0.415  1.0
  Te  Te12  1  0.154  0.457  0.955  1.0
  Te  Te13  1  0.714  0.764  0.134  1.0
  Te  Te14  1  0.199  0.210  0.704  1.0
  Te  Te15  1  0.764  0.714  0.634  1.0
  Te  Te16  1  0.687  0.146  0.725  1.0
  Te  Te17  1  0.201  0.971  0.951  1.0
  Te  Te18  1  0.971  0.201  0.451  1.0
  Te  Te19  1  0.703  0.966  0.915  1.0
[/CIF]
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