The crystal structure described by Ca(MnS2)2 is Spinel structured and crystallizes in the tetragonal I4_1/amd space group. Ca(1) is bonded to four equivalent S(1) atoms to form CaS4 tetrahedra that share corners with twelve equivalent Mn(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 53-65°. Mn(1) is bonded to six equivalent S(1) atoms to form distorted MnS6 octahedra that share corners with six equivalent Ca(1)S4 tetrahedra and edges with six equivalent Mn(1)S6 octahedra. S(1) is bonded to one Ca(1) and three equivalent Mn(1) atoms to form a mixture of distorted corner and edge-sharing SCaMn3 tetrahedra. is represented by the CIF file [CIF]
data_Ca(MnS2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.995
_cell_length_b   7.995
_cell_length_c   7.995
_cell_angle_alpha   127.397
_cell_angle_beta   127.397
_cell_angle_gamma   77.603
_symmetry_Int_Tables_number   1
_cell_volume   312.734
_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  0.500  0.000  1.0
  Ca  Ca1  1  0.250  0.750  0.500  1.0
  Mn  Mn2  1  0.875  0.125  0.250  1.0
  Mn  Mn3  1  0.375  0.125  0.250  1.0
  Mn  Mn4  1  0.875  0.625  0.750  1.0
  Mn  Mn5  1  0.875  0.125  0.750  1.0
  S  S6  1  0.675  0.893  0.782  1.0
  S  S7  1  0.107  0.889  0.782  1.0
  S  S8  1  0.107  0.325  0.218  1.0
  S  S9  1  0.075  0.357  0.718  1.0
  S  S10  1  0.639  0.357  0.282  1.0
  S  S11  1  0.643  0.361  0.718  1.0
  S  S12  1  0.111  0.893  0.218  1.0
  S  S13  1  0.643  0.925  0.282  1.0
[/CIF]
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The crystal structure described by Ca(MnS2)2 is Spinel structured and crystallizes in the tetragonal I4_1/amd space group. Ca(1) is bonded to four equivalent S(1) atoms to form CaS4 tetrahedra that share corners with twelve equivalent Mn(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 53-65°. Mn(1) is bonded to six equivalent S(1) atoms to form distorted MnS6 octahedra that share corners with six equivalent Ca(1)S4 tetrahedra and edges with six equivalent Mn(1)S6 octahedra. S(1) is bonded to one Ca(1) and three equivalent Mn(1) atoms to form a mixture of distorted corner and edge-sharing SCaMn3 tetrahedra. is represented by the CIF file [CIF]
data_Ca(MnS2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.995
_cell_length_b   7.995
_cell_length_c   7.995
_cell_angle_alpha   127.397
_cell_angle_beta   127.397
_cell_angle_gamma   77.603
_symmetry_Int_Tables_number   1
_cell_volume   312.734
_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  0.500  0.000  1.0
  Ca  Ca1  1  0.250  0.750  0.500  1.0
  Mn  Mn2  1  0.875  0.125  0.250  1.0
  Mn  Mn3  1  0.375  0.125  0.250  1.0
  Mn  Mn4  1  0.875  0.625  0.750  1.0
  Mn  Mn5  1  0.875  0.125  0.750  1.0
  S  S6  1  0.675  0.893  0.782  1.0
  S  S7  1  0.107  0.889  0.782  1.0
  S  S8  1  0.107  0.325  0.218  1.0
  S  S9  1  0.075  0.357  0.718  1.0
  S  S10  1  0.639  0.357  0.282  1.0
  S  S11  1  0.643  0.361  0.718  1.0
  S  S12  1  0.111  0.893  0.218  1.0
  S  S13  1  0.643  0.925  0.282  1.0
[/CIF]
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