The crystal structure described by Ca(MnS2)2 crystallizes in the orthorhombic Imma space group. Ca(1) is bonded to two equivalent S(1) and four equivalent S(2) atoms to form CaS6 octahedra that share corners with six equivalent Mn(2)S6 octahedra, edges with two equivalent Ca(1)S6 octahedra, edges with two equivalent Mn(2)S6 octahedra, and edges with four equivalent Mn(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 11-15°. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent S(2) and four equivalent S(1) atoms to form MnS6 octahedra that share edges with two equivalent Mn(1)S6 octahedra, edges with four equivalent Ca(1)S6 octahedra, and edges with four equivalent Mn(2)S6 octahedra. In the second Mn site, Mn(2) is bonded to two equivalent S(1) and four equivalent S(2) atoms to form MnS6 octahedra that share corners with six equivalent Ca(1)S6 octahedra, edges with two equivalent Ca(1)S6 octahedra, edges with two equivalent Mn(2)S6 octahedra, and edges with four equivalent Mn(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 11-15°. There are two inequivalent S sites. In the first S site, S(1) is bonded in a rectangular see-saw-like geometry to one Ca(1), one Mn(2), and two equivalent Mn(1) atoms. In the second S site, S(2) is bonded to two equivalent Ca(1), one Mn(1), and two equivalent Mn(2) atoms to form a mixture of edge and corner-sharing SCa2Mn3 square pyramids. is represented by the CIF file [CIF]
data_Ca(MnS2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.479
_cell_length_b   7.479
_cell_length_c   7.479
_cell_angle_alpha   122.037
_cell_angle_beta   117.802
_cell_angle_gamma   90.179
_symmetry_Int_Tables_number   1
_cell_volume   295.725
_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  0.000  0.000  1.0
  Ca  Ca1  1  0.500  0.000  0.500  1.0
  Mn  Mn2  1  0.500  0.000  0.000  1.0
  Mn  Mn3  1  0.000  0.500  0.500  1.0
  Mn  Mn4  1  0.500  0.500  0.500  1.0
  Mn  Mn5  1  0.500  0.500  0.000  1.0
  S  S6  1  0.302  0.258  0.044  1.0
  S  S7  1  0.728  0.245  0.017  1.0
  S  S8  1  0.714  0.258  0.456  1.0
  S  S9  1  0.272  0.288  0.517  1.0
  S  S10  1  0.286  0.742  0.544  1.0
  S  S11  1  0.272  0.755  0.983  1.0
  S  S12  1  0.728  0.712  0.483  1.0
  S  S13  1  0.698  0.742  0.956  1.0
[/CIF]
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The crystal structure described by Ca(MnS2)2 crystallizes in the orthorhombic Imma space group. Ca(1) is bonded to two equivalent S(1) and four equivalent S(2) atoms to form CaS6 octahedra that share corners with six equivalent Mn(2)S6 octahedra, edges with two equivalent Ca(1)S6 octahedra, edges with two equivalent Mn(2)S6 octahedra, and edges with four equivalent Mn(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 11-15°. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent S(2) and four equivalent S(1) atoms to form MnS6 octahedra that share edges with two equivalent Mn(1)S6 octahedra, edges with four equivalent Ca(1)S6 octahedra, and edges with four equivalent Mn(2)S6 octahedra. In the second Mn site, Mn(2) is bonded to two equivalent S(1) and four equivalent S(2) atoms to form MnS6 octahedra that share corners with six equivalent Ca(1)S6 octahedra, edges with two equivalent Ca(1)S6 octahedra, edges with two equivalent Mn(2)S6 octahedra, and edges with four equivalent Mn(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 11-15°. There are two inequivalent S sites. In the first S site, S(1) is bonded in a rectangular see-saw-like geometry to one Ca(1), one Mn(2), and two equivalent Mn(1) atoms. In the second S site, S(2) is bonded to two equivalent Ca(1), one Mn(1), and two equivalent Mn(2) atoms to form a mixture of edge and corner-sharing SCa2Mn3 square pyramids. is represented by the CIF file [CIF]
data_Ca(MnS2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.479
_cell_length_b   7.479
_cell_length_c   7.479
_cell_angle_alpha   122.037
_cell_angle_beta   117.802
_cell_angle_gamma   90.179
_symmetry_Int_Tables_number   1
_cell_volume   295.725
_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  0.000  0.000  1.0
  Ca  Ca1  1  0.500  0.000  0.500  1.0
  Mn  Mn2  1  0.500  0.000  0.000  1.0
  Mn  Mn3  1  0.000  0.500  0.500  1.0
  Mn  Mn4  1  0.500  0.500  0.500  1.0
  Mn  Mn5  1  0.500  0.500  0.000  1.0
  S  S6  1  0.302  0.258  0.044  1.0
  S  S7  1  0.728  0.245  0.017  1.0
  S  S8  1  0.714  0.258  0.456  1.0
  S  S9  1  0.272  0.288  0.517  1.0
  S  S10  1  0.286  0.742  0.544  1.0
  S  S11  1  0.272  0.755  0.983  1.0
  S  S12  1  0.728  0.712  0.483  1.0
  S  S13  1  0.698  0.742  0.956  1.0
[/CIF]
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