The crystal structure described by Ca4Sn3S10 crystallizes in the tetragonal I4/mmm space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 12-coordinate geometry to four equivalent S(1), four equivalent S(2), and four equivalent S(3) atoms. In the second Ca site, Ca(2) is bonded in a 5-coordinate geometry to one S(4) and four equivalent S(3) atoms. There are two inequivalent Sn sites. In the first Sn site, Sn(1) is bonded to two equivalent S(2) and four equivalent S(1) atoms to form corner-sharing SnS6 octahedra. The corner-sharing octahedra are not tilted. In the second Sn site, Sn(2) is bonded to one S(2), one S(4), and four equivalent S(3) atoms to form distorted corner-sharing SnS6 octahedra. The corner-sharing octahedral tilt angles range from 0-24°. There are four inequivalent S sites. In the first S site, S(1) is bonded to four equivalent Ca(1) and two equivalent Sn(1) atoms to form a mixture of corner, edge, and face-sharing SCa4Sn2 octahedra. The corner-sharing octahedra are not tilted. In the second S site, S(2) is bonded in a linear geometry to four equivalent Ca(1), one Sn(1), and one Sn(2) atom. In the third S site, S(3) is bonded in a 6-coordinate geometry to two equivalent Ca(1), two equivalent Ca(2), and two equivalent Sn(2) atoms. In the fourth S site, S(4) is bonded in a linear geometry to one Ca(2) and one Sn(2) atom. is represented by the CIF file [CIF]
data_Ca4Sn3S10
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.024
_cell_length_b   5.024
_cell_length_c   16.934
_cell_angle_alpha   98.530
_cell_angle_beta   98.530
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   417.858
_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
  Ca  Ca0  1  0.434  0.434  0.869  1.0
  Ca  Ca1  1  0.566  0.566  0.131  1.0
  Ca  Ca2  1  0.307  0.307  0.615  1.0
  Ca  Ca3  1  0.693  0.693  0.385  1.0
  Sn  Sn4  1  0.000  0.000  0.000  1.0
  Sn  Sn5  1  0.154  0.154  0.308  1.0
  Sn  Sn6  1  0.846  0.846  0.692  1.0
  S  S7  1  0.500  0.000  0.000  1.0
  S  S8  1  0.000  0.500  0.000  1.0
  S  S9  1  0.075  0.075  0.150  1.0
  S  S10  1  0.925  0.925  0.850  1.0
  S  S11  1  0.637  0.137  0.275  1.0
  S  S12  1  0.137  0.637  0.275  1.0
  S  S13  1  0.363  0.863  0.725  1.0
  S  S14  1  0.863  0.363  0.725  1.0
  S  S15  1  0.225  0.225  0.451  1.0
  S  S16  1  0.775  0.775  0.549  1.0
[/CIF]
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The crystal structure described by Ca4Sn3S10 crystallizes in the tetragonal I4/mmm space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 12-coordinate geometry to four equivalent S(1), four equivalent S(2), and four equivalent S(3) atoms. In the second Ca site, Ca(2) is bonded in a 5-coordinate geometry to one S(4) and four equivalent S(3) atoms. There are two inequivalent Sn sites. In the first Sn site, Sn(1) is bonded to two equivalent S(2) and four equivalent S(1) atoms to form corner-sharing SnS6 octahedra. The corner-sharing octahedra are not tilted. In the second Sn site, Sn(2) is bonded to one S(2), one S(4), and four equivalent S(3) atoms to form distorted corner-sharing SnS6 octahedra. The corner-sharing octahedral tilt angles range from 0-24°. There are four inequivalent S sites. In the first S site, S(1) is bonded to four equivalent Ca(1) and two equivalent Sn(1) atoms to form a mixture of corner, edge, and face-sharing SCa4Sn2 octahedra. The corner-sharing octahedra are not tilted. In the second S site, S(2) is bonded in a linear geometry to four equivalent Ca(1), one Sn(1), and one Sn(2) atom. In the third S site, S(3) is bonded in a 6-coordinate geometry to two equivalent Ca(1), two equivalent Ca(2), and two equivalent Sn(2) atoms. In the fourth S site, S(4) is bonded in a linear geometry to one Ca(2) and one Sn(2) atom. is represented by the CIF file [CIF]
data_Ca4Sn3S10
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.024
_cell_length_b   5.024
_cell_length_c   16.934
_cell_angle_alpha   98.530
_cell_angle_beta   98.530
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   417.858
_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
  Ca  Ca0  1  0.434  0.434  0.869  1.0
  Ca  Ca1  1  0.566  0.566  0.131  1.0
  Ca  Ca2  1  0.307  0.307  0.615  1.0
  Ca  Ca3  1  0.693  0.693  0.385  1.0
  Sn  Sn4  1  0.000  0.000  0.000  1.0
  Sn  Sn5  1  0.154  0.154  0.308  1.0
  Sn  Sn6  1  0.846  0.846  0.692  1.0
  S  S7  1  0.500  0.000  0.000  1.0
  S  S8  1  0.000  0.500  0.000  1.0
  S  S9  1  0.075  0.075  0.150  1.0
  S  S10  1  0.925  0.925  0.850  1.0
  S  S11  1  0.637  0.137  0.275  1.0
  S  S12  1  0.137  0.637  0.275  1.0
  S  S13  1  0.363  0.863  0.725  1.0
  S  S14  1  0.863  0.363  0.725  1.0
  S  S15  1  0.225  0.225  0.451  1.0
  S  S16  1  0.775  0.775  0.549  1.0
[/CIF]
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