The compound described by Cs4Sn2Te7 crystallizes in the monoclinic C2/c space group. There are two inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a 8-coordinate geometry to one Te(4), two equivalent Te(1), two equivalent Te(3), and three equivalent Te(2) atoms. In the second Cs site, Cs(2) is bonded in a 8-coordinate geometry to one Te(4), two equivalent Te(2), two equivalent Te(3), and three equivalent Te(1) atoms. Sn(1) is bonded to one Te(1), one Te(2), one Te(3), and one Te(4) atom to form corner-sharing SnTe4 tetrahedra. There are four inequivalent Te sites. In the first Te site, Te(1) is bonded to two equivalent Cs(1), three equivalent Cs(2), and one Sn(1) atom to form a mixture of corner and edge-sharing TeCs5Sn octahedra. The corner-sharing octahedral tilt angles range from 15-52°. In the second Te site, Te(2) is bonded to two equivalent Cs(2), three equivalent Cs(1), and one Sn(1) atom to form a mixture of distorted corner and edge-sharing TeCs5Sn octahedra. The corner-sharing octahedral tilt angles range from 15-52°. In the third Te site, Te(3) is bonded in a 6-coordinate geometry to two equivalent Cs(1), two equivalent Cs(2), one Sn(1), and one Te(3) atom. In the fourth Te site, Te(4) is bonded in a 6-coordinate geometry to two equivalent Cs(1), two equivalent Cs(2), and two equivalent Sn(1) atoms. is represented by the CIF card [CIF]
data_Cs4Sn2Te7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.294
_cell_length_b   9.294
_cell_length_c   19.451
_cell_angle_alpha   75.649
_cell_angle_beta   75.649
_cell_angle_gamma   50.992
_symmetry_Int_Tables_number   1
_cell_volume   1255.353
_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  0.030  0.460  0.147  1.0
  Cs  Cs1  1  0.682  0.141  0.938  1.0
  Cs  Cs2  1  0.859  0.318  0.562  1.0
  Cs  Cs3  1  0.141  0.682  0.438  1.0
  Cs  Cs4  1  0.540  0.970  0.353  1.0
  Cs  Cs5  1  0.318  0.859  0.062  1.0
  Cs  Cs6  1  0.460  0.030  0.647  1.0
  Cs  Cs7  1  0.970  0.540  0.853  1.0
  Sn  Sn8  1  0.221  0.687  0.654  1.0
  Sn  Sn9  1  0.687  0.221  0.154  1.0
  Sn  Sn10  1  0.313  0.779  0.846  1.0
  Sn  Sn11  1  0.779  0.313  0.346  1.0
  Te  Te12  1  0.192  0.637  0.963  1.0
  Te  Te13  1  0.406  0.997  0.856  1.0
  Te  Te14  1  0.997  0.406  0.356  1.0
  Te  Te15  1  0.003  0.594  0.644  1.0
  Te  Te16  1  0.363  0.808  0.537  1.0
  Te  Te17  1  0.808  0.363  0.037  1.0
  Te  Te18  1  0.488  0.360  0.737  1.0
  Te  Te19  1  0.043  0.957  0.750  1.0
  Te  Te20  1  0.637  0.192  0.463  1.0
  Te  Te21  1  0.957  0.043  0.250  1.0
  Te  Te22  1  0.360  0.488  0.237  1.0
  Te  Te23  1  0.640  0.512  0.763  1.0
  Te  Te24  1  0.512  0.640  0.263  1.0
  Te  Te25  1  0.594  0.003  0.144  1.0
[/CIF]
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The compound described by Cs4Sn2Te7 crystallizes in the monoclinic C2/c space group. There are two inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a 8-coordinate geometry to one Te(4), two equivalent Te(1), two equivalent Te(3), and three equivalent Te(2) atoms. In the second Cs site, Cs(2) is bonded in a 8-coordinate geometry to one Te(4), two equivalent Te(2), two equivalent Te(3), and three equivalent Te(1) atoms. Sn(1) is bonded to one Te(1), one Te(2), one Te(3), and one Te(4) atom to form corner-sharing SnTe4 tetrahedra. There are four inequivalent Te sites. In the first Te site, Te(1) is bonded to two equivalent Cs(1), three equivalent Cs(2), and one Sn(1) atom to form a mixture of corner and edge-sharing TeCs5Sn octahedra. The corner-sharing octahedral tilt angles range from 15-52°. In the second Te site, Te(2) is bonded to two equivalent Cs(2), three equivalent Cs(1), and one Sn(1) atom to form a mixture of distorted corner and edge-sharing TeCs5Sn octahedra. The corner-sharing octahedral tilt angles range from 15-52°. In the third Te site, Te(3) is bonded in a 6-coordinate geometry to two equivalent Cs(1), two equivalent Cs(2), one Sn(1), and one Te(3) atom. In the fourth Te site, Te(4) is bonded in a 6-coordinate geometry to two equivalent Cs(1), two equivalent Cs(2), and two equivalent Sn(1) atoms. is represented by the CIF card [CIF]
data_Cs4Sn2Te7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.294
_cell_length_b   9.294
_cell_length_c   19.451
_cell_angle_alpha   75.649
_cell_angle_beta   75.649
_cell_angle_gamma   50.992
_symmetry_Int_Tables_number   1
_cell_volume   1255.353
_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  0.030  0.460  0.147  1.0
  Cs  Cs1  1  0.682  0.141  0.938  1.0
  Cs  Cs2  1  0.859  0.318  0.562  1.0
  Cs  Cs3  1  0.141  0.682  0.438  1.0
  Cs  Cs4  1  0.540  0.970  0.353  1.0
  Cs  Cs5  1  0.318  0.859  0.062  1.0
  Cs  Cs6  1  0.460  0.030  0.647  1.0
  Cs  Cs7  1  0.970  0.540  0.853  1.0
  Sn  Sn8  1  0.221  0.687  0.654  1.0
  Sn  Sn9  1  0.687  0.221  0.154  1.0
  Sn  Sn10  1  0.313  0.779  0.846  1.0
  Sn  Sn11  1  0.779  0.313  0.346  1.0
  Te  Te12  1  0.192  0.637  0.963  1.0
  Te  Te13  1  0.406  0.997  0.856  1.0
  Te  Te14  1  0.997  0.406  0.356  1.0
  Te  Te15  1  0.003  0.594  0.644  1.0
  Te  Te16  1  0.363  0.808  0.537  1.0
  Te  Te17  1  0.808  0.363  0.037  1.0
  Te  Te18  1  0.488  0.360  0.737  1.0
  Te  Te19  1  0.043  0.957  0.750  1.0
  Te  Te20  1  0.637  0.192  0.463  1.0
  Te  Te21  1  0.957  0.043  0.250  1.0
  Te  Te22  1  0.360  0.488  0.237  1.0
  Te  Te23  1  0.640  0.512  0.763  1.0
  Te  Te24  1  0.512  0.640  0.263  1.0
  Te  Te25  1  0.594  0.003  0.144  1.0
[/CIF]
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