The material structure described by Ca3Sn2S7 crystallizes in the orthorhombic Cccm space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 4-coordinate geometry to four equivalent S(2) atoms. In the second Ca site, Ca(2) is bonded in a 4-coordinate geometry to two equivalent S(2), two equivalent S(3), and two equivalent S(4) atoms. Sn(1) is bonded to one S(1), one S(3), two equivalent S(2), and two equivalent S(4) atoms to form corner-sharing SnS6 octahedra. The corner-sharing octahedral tilt angles range from 0-35°. There are four inequivalent S sites. In the first S site, S(1) is bonded in a distorted linear geometry to two equivalent Sn(1) atoms. In the second S site, S(2) is bonded in a 6-coordinate geometry to two equivalent Ca(1), two equivalent Ca(2), and two equivalent Sn(1) atoms. In the third S site, S(3) is bonded in a distorted T-shaped geometry to two equivalent Ca(2) and one Sn(1) atom. In the fourth S site, S(4) is bonded in a see-saw-like geometry to two equivalent Ca(2) and two equivalent Sn(1) atoms. is represented by the CIF card [CIF]
data_Ca3Sn2S7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.710
_cell_length_b   12.710
_cell_length_c   6.992
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   147.739
_symmetry_Int_Tables_number   1
_cell_volume   602.951
_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
  Ca  Ca0  1  0.500  0.000  0.500  1.0
  Ca  Ca1  1  0.000  0.500  0.000  1.0
  Ca  Ca2  1  0.710  0.851  0.500  1.0
  Ca  Ca3  1  0.290  0.149  0.500  1.0
  Ca  Ca4  1  0.149  0.290  0.000  1.0
  Ca  Ca5  1  0.851  0.710  0.000  1.0
  Sn  Sn6  1  0.899  0.615  0.500  1.0
  Sn  Sn7  1  0.101  0.385  0.500  1.0
  Sn  Sn8  1  0.385  0.101  0.000  1.0
  Sn  Sn9  1  0.615  0.899  0.000  1.0
  S  S10  1  0.000  0.500  0.500  1.0
  S  S11  1  0.500  0.000  0.000  1.0
  S  S12  1  0.174  0.826  0.250  1.0
  S  S13  1  0.826  0.174  0.250  1.0
  S  S14  1  0.826  0.174  0.750  1.0
  S  S15  1  0.174  0.826  0.750  1.0
  S  S16  1  0.880  0.793  0.500  1.0
  S  S17  1  0.120  0.207  0.500  1.0
  S  S18  1  0.207  0.120  0.000  1.0
  S  S19  1  0.793  0.880  0.000  1.0
  S  S20  1  0.377  0.623  0.250  1.0
  S  S21  1  0.623  0.377  0.250  1.0
  S  S22  1  0.623  0.377  0.750  1.0
  S  S23  1  0.377  0.623  0.750  1.0
[/CIF]
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The material structure described by Ca3Sn2S7 crystallizes in the orthorhombic Cccm space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 4-coordinate geometry to four equivalent S(2) atoms. In the second Ca site, Ca(2) is bonded in a 4-coordinate geometry to two equivalent S(2), two equivalent S(3), and two equivalent S(4) atoms. Sn(1) is bonded to one S(1), one S(3), two equivalent S(2), and two equivalent S(4) atoms to form corner-sharing SnS6 octahedra. The corner-sharing octahedral tilt angles range from 0-35°. There are four inequivalent S sites. In the first S site, S(1) is bonded in a distorted linear geometry to two equivalent Sn(1) atoms. In the second S site, S(2) is bonded in a 6-coordinate geometry to two equivalent Ca(1), two equivalent Ca(2), and two equivalent Sn(1) atoms. In the third S site, S(3) is bonded in a distorted T-shaped geometry to two equivalent Ca(2) and one Sn(1) atom. In the fourth S site, S(4) is bonded in a see-saw-like geometry to two equivalent Ca(2) and two equivalent Sn(1) atoms. is represented by the CIF card [CIF]
data_Ca3Sn2S7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.710
_cell_length_b   12.710
_cell_length_c   6.992
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   147.739
_symmetry_Int_Tables_number   1
_cell_volume   602.951
_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
  Ca  Ca0  1  0.500  0.000  0.500  1.0
  Ca  Ca1  1  0.000  0.500  0.000  1.0
  Ca  Ca2  1  0.710  0.851  0.500  1.0
  Ca  Ca3  1  0.290  0.149  0.500  1.0
  Ca  Ca4  1  0.149  0.290  0.000  1.0
  Ca  Ca5  1  0.851  0.710  0.000  1.0
  Sn  Sn6  1  0.899  0.615  0.500  1.0
  Sn  Sn7  1  0.101  0.385  0.500  1.0
  Sn  Sn8  1  0.385  0.101  0.000  1.0
  Sn  Sn9  1  0.615  0.899  0.000  1.0
  S  S10  1  0.000  0.500  0.500  1.0
  S  S11  1  0.500  0.000  0.000  1.0
  S  S12  1  0.174  0.826  0.250  1.0
  S  S13  1  0.826  0.174  0.250  1.0
  S  S14  1  0.826  0.174  0.750  1.0
  S  S15  1  0.174  0.826  0.750  1.0
  S  S16  1  0.880  0.793  0.500  1.0
  S  S17  1  0.120  0.207  0.500  1.0
  S  S18  1  0.207  0.120  0.000  1.0
  S  S19  1  0.793  0.880  0.000  1.0
  S  S20  1  0.377  0.623  0.250  1.0
  S  S21  1  0.623  0.377  0.250  1.0
  S  S22  1  0.623  0.377  0.750  1.0
  S  S23  1  0.377  0.623  0.750  1.0
[/CIF]
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