The crystal structure described by Ca3Sn2S7 crystallizes in the orthorhombic Pbam space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a body-centered cubic geometry to four equivalent S(2) and four equivalent S(3) atoms. In the second Ca site, Ca(2) is bonded in a 8-coordinate geometry to two equivalent S(1), two equivalent S(2), two equivalent S(3), and two equivalent S(4) atoms. Sn(1) is bonded to one S(2), one S(3), one S(4), and two equivalent S(1) atoms to form corner-sharing SnS5 trigonal bipyramids. There are four inequivalent S sites. In the first S site, S(1) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ca(2) and two equivalent Sn(1) atoms. In the second S site, S(2) is bonded to two equivalent Ca(1), two equivalent Ca(2), and one Sn(1) atom to form SCa4Sn square pyramids that share corners with two equivalent S(4)Ca4Sn2 octahedra, corners with two equivalent S(2)Ca4Sn square pyramids, corners with six equivalent S(3)Ca4Sn square pyramids, edges with two equivalent S(3)Ca4Sn square pyramids, edges with three equivalent S(2)Ca4Sn square pyramids,  a faceface with one S(4)Ca4Sn2 octahedra, and  a faceface with one S(3)Ca4Sn square pyramid. The corner-sharing octahedral tilt angles are 59°. In the third S site, S(3) is bonded to two equivalent Ca(1), two equivalent Ca(2), and one Sn(1) atom to form SCa4Sn square pyramids that share corners with three equivalent S(4)Ca4Sn2 octahedra, corners with two equivalent S(3)Ca4Sn square pyramids, corners with six equivalent S(2)Ca4Sn square pyramids,  an edgeedge with one S(4)Ca4Sn2 octahedra, edges with two equivalent S(2)Ca4Sn square pyramids, edges with three equivalent S(3)Ca4Sn square pyramids, and  a faceface with one S(2)Ca4Sn square pyramid. The corner-sharing octahedral tilt angles range from 7-33°. In the fourth S site, S(4) is bonded to four equivalent Ca(2) and two equivalent Sn(1) atoms to form SCa4Sn2 octahedra that share corners with four equivalent S(2)Ca4Sn square pyramids, corners with six equivalent S(3)Ca4Sn square pyramids, edges with two equivalent S(4)Ca4Sn2 octahedra, edges with two equivalent S(3)Ca4Sn square pyramids, and faces with two equivalent S(2)Ca4Sn square pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ca3Sn2S7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.877
_cell_length_b   11.342
_cell_length_c   12.550
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   551.856
_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  0.000  0.500  0.000  1.0
  Ca  Ca1  1  0.000  0.000  0.500  1.0
  Ca  Ca2  1  0.000  0.110  0.147  1.0
  Ca  Ca3  1  0.000  0.890  0.853  1.0
  Ca  Ca4  1  0.000  0.610  0.353  1.0
  Ca  Ca5  1  0.000  0.390  0.647  1.0
  Sn  Sn6  1  0.500  0.222  0.891  1.0
  Sn  Sn7  1  0.500  0.778  0.109  1.0
  Sn  Sn8  1  0.500  0.722  0.609  1.0
  Sn  Sn9  1  0.500  0.278  0.391  1.0
  S  S10  1  0.000  0.146  0.790  1.0
  S  S11  1  0.000  0.854  0.210  1.0
  S  S12  1  0.000  0.646  0.710  1.0
  S  S13  1  0.000  0.354  0.290  1.0
  S  S14  1  0.500  0.202  0.569  1.0
  S  S15  1  0.500  0.798  0.431  1.0
  S  S16  1  0.500  0.702  0.931  1.0
  S  S17  1  0.500  0.298  0.069  1.0
  S  S18  1  0.500  0.425  0.818  1.0
  S  S19  1  0.500  0.575  0.182  1.0
  S  S20  1  0.500  0.925  0.682  1.0
  S  S21  1  0.500  0.075  0.318  1.0
  S  S22  1  0.500  0.500  0.500  1.0
  S  S23  1  0.500  0.000  0.000  1.0
[/CIF]
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The crystal structure described by Ca3Sn2S7 crystallizes in the orthorhombic Pbam space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a body-centered cubic geometry to four equivalent S(2) and four equivalent S(3) atoms. In the second Ca site, Ca(2) is bonded in a 8-coordinate geometry to two equivalent S(1), two equivalent S(2), two equivalent S(3), and two equivalent S(4) atoms. Sn(1) is bonded to one S(2), one S(3), one S(4), and two equivalent S(1) atoms to form corner-sharing SnS5 trigonal bipyramids. There are four inequivalent S sites. In the first S site, S(1) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ca(2) and two equivalent Sn(1) atoms. In the second S site, S(2) is bonded to two equivalent Ca(1), two equivalent Ca(2), and one Sn(1) atom to form SCa4Sn square pyramids that share corners with two equivalent S(4)Ca4Sn2 octahedra, corners with two equivalent S(2)Ca4Sn square pyramids, corners with six equivalent S(3)Ca4Sn square pyramids, edges with two equivalent S(3)Ca4Sn square pyramids, edges with three equivalent S(2)Ca4Sn square pyramids,  a faceface with one S(4)Ca4Sn2 octahedra, and  a faceface with one S(3)Ca4Sn square pyramid. The corner-sharing octahedral tilt angles are 59°. In the third S site, S(3) is bonded to two equivalent Ca(1), two equivalent Ca(2), and one Sn(1) atom to form SCa4Sn square pyramids that share corners with three equivalent S(4)Ca4Sn2 octahedra, corners with two equivalent S(3)Ca4Sn square pyramids, corners with six equivalent S(2)Ca4Sn square pyramids,  an edgeedge with one S(4)Ca4Sn2 octahedra, edges with two equivalent S(2)Ca4Sn square pyramids, edges with three equivalent S(3)Ca4Sn square pyramids, and  a faceface with one S(2)Ca4Sn square pyramid. The corner-sharing octahedral tilt angles range from 7-33°. In the fourth S site, S(4) is bonded to four equivalent Ca(2) and two equivalent Sn(1) atoms to form SCa4Sn2 octahedra that share corners with four equivalent S(2)Ca4Sn square pyramids, corners with six equivalent S(3)Ca4Sn square pyramids, edges with two equivalent S(4)Ca4Sn2 octahedra, edges with two equivalent S(3)Ca4Sn square pyramids, and faces with two equivalent S(2)Ca4Sn square pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ca3Sn2S7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.877
_cell_length_b   11.342
_cell_length_c   12.550
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   551.856
_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  0.000  0.500  0.000  1.0
  Ca  Ca1  1  0.000  0.000  0.500  1.0
  Ca  Ca2  1  0.000  0.110  0.147  1.0
  Ca  Ca3  1  0.000  0.890  0.853  1.0
  Ca  Ca4  1  0.000  0.610  0.353  1.0
  Ca  Ca5  1  0.000  0.390  0.647  1.0
  Sn  Sn6  1  0.500  0.222  0.891  1.0
  Sn  Sn7  1  0.500  0.778  0.109  1.0
  Sn  Sn8  1  0.500  0.722  0.609  1.0
  Sn  Sn9  1  0.500  0.278  0.391  1.0
  S  S10  1  0.000  0.146  0.790  1.0
  S  S11  1  0.000  0.854  0.210  1.0
  S  S12  1  0.000  0.646  0.710  1.0
  S  S13  1  0.000  0.354  0.290  1.0
  S  S14  1  0.500  0.202  0.569  1.0
  S  S15  1  0.500  0.798  0.431  1.0
  S  S16  1  0.500  0.702  0.931  1.0
  S  S17  1  0.500  0.298  0.069  1.0
  S  S18  1  0.500  0.425  0.818  1.0
  S  S19  1  0.500  0.575  0.182  1.0
  S  S20  1  0.500  0.925  0.682  1.0
  S  S21  1  0.500  0.075  0.318  1.0
  S  S22  1  0.500  0.500  0.500  1.0
  S  S23  1  0.500  0.000  0.000  1.0
[/CIF]
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