The material structure described by CaSnS3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. Ca(1) is bonded in a 8-coordinate geometry to two equivalent S(1) and six equivalent S(2) atoms. Sn(1) is bonded to two equivalent S(1) and four equivalent S(2) atoms to form corner-sharing SnS6 octahedra. The corner-sharing octahedral tilt angles range from 39-43°. There are two inequivalent S sites. In the first S site, S(1) is bonded to two equivalent Ca(1) and two equivalent Sn(1) atoms to form corner-sharing SCa2Sn2 trigonal pyramids. In the second S site, S(2) is bonded in a 5-coordinate geometry to three equivalent Ca(1) and two equivalent Sn(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_CaSnS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.731
_cell_length_b   7.064
_cell_length_c   9.635
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   458.067
_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
  Ca  Ca0  1  0.469  0.912  0.250  1.0
  Ca  Ca1  1  0.031  0.412  0.250  1.0
  Ca  Ca2  1  0.531  0.088  0.750  1.0
  Ca  Ca3  1  0.969  0.588  0.750  1.0
  Sn  Sn4  1  0.500  0.500  0.000  1.0
  Sn  Sn5  1  0.000  0.000  0.500  1.0
  Sn  Sn6  1  0.500  0.500  0.500  1.0
  Sn  Sn7  1  0.000  0.000  0.000  1.0
  S  S8  1  0.633  0.548  0.250  1.0
  S  S9  1  0.867  0.048  0.250  1.0
  S  S10  1  0.367  0.452  0.750  1.0
  S  S11  1  0.133  0.952  0.750  1.0
  S  S12  1  0.186  0.691  0.435  1.0
  S  S13  1  0.314  0.191  0.065  1.0
  S  S14  1  0.814  0.309  0.935  1.0
  S  S15  1  0.686  0.809  0.565  1.0
  S  S16  1  0.814  0.309  0.565  1.0
  S  S17  1  0.686  0.809  0.935  1.0
  S  S18  1  0.186  0.691  0.065  1.0
  S  S19  1  0.314  0.191  0.435  1.0
[/CIF]
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The material structure described by CaSnS3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. Ca(1) is bonded in a 8-coordinate geometry to two equivalent S(1) and six equivalent S(2) atoms. Sn(1) is bonded to two equivalent S(1) and four equivalent S(2) atoms to form corner-sharing SnS6 octahedra. The corner-sharing octahedral tilt angles range from 39-43°. There are two inequivalent S sites. In the first S site, S(1) is bonded to two equivalent Ca(1) and two equivalent Sn(1) atoms to form corner-sharing SCa2Sn2 trigonal pyramids. In the second S site, S(2) is bonded in a 5-coordinate geometry to three equivalent Ca(1) and two equivalent Sn(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_CaSnS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.731
_cell_length_b   7.064
_cell_length_c   9.635
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   458.067
_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
  Ca  Ca0  1  0.469  0.912  0.250  1.0
  Ca  Ca1  1  0.031  0.412  0.250  1.0
  Ca  Ca2  1  0.531  0.088  0.750  1.0
  Ca  Ca3  1  0.969  0.588  0.750  1.0
  Sn  Sn4  1  0.500  0.500  0.000  1.0
  Sn  Sn5  1  0.000  0.000  0.500  1.0
  Sn  Sn6  1  0.500  0.500  0.500  1.0
  Sn  Sn7  1  0.000  0.000  0.000  1.0
  S  S8  1  0.633  0.548  0.250  1.0
  S  S9  1  0.867  0.048  0.250  1.0
  S  S10  1  0.367  0.452  0.750  1.0
  S  S11  1  0.133  0.952  0.750  1.0
  S  S12  1  0.186  0.691  0.435  1.0
  S  S13  1  0.314  0.191  0.065  1.0
  S  S14  1  0.814  0.309  0.935  1.0
  S  S15  1  0.686  0.809  0.565  1.0
  S  S16  1  0.814  0.309  0.565  1.0
  S  S17  1  0.686  0.809  0.935  1.0
  S  S18  1  0.186  0.691  0.065  1.0
  S  S19  1  0.314  0.191  0.435  1.0
[/CIF]
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