The structure described by CaMn2S5 crystallizes in the orthorhombic Pmmn space group. Ca(1) is bonded in a 8-coordinate geometry to two equivalent S(1), two equivalent S(2), and four equivalent S(3) atoms. Mn(1) is bonded to one S(1), one S(3), and three equivalent S(2) atoms to form a mixture of edge and corner-sharing MnS5 trigonal bipyramids. There are three inequivalent S sites. In the first S site, S(1) is bonded to two equivalent Ca(1) and two equivalent Mn(1) atoms to form distorted corner-sharing SCa2Mn2 tetrahedra. In the second S site, S(2) is bonded in a 4-coordinate geometry to one Ca(1) and three equivalent Mn(1) atoms. In the third S site, S(3) is bonded in a 3-coordinate geometry to two equivalent Ca(1) and one Mn(1) atom. is represented by the CIF card [CIF]
data_CaMn2S5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.252
_cell_length_b   6.270
_cell_length_c   13.744
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   366.421
_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  0.633  0.000  1.0
  Ca  Ca1  1  0.000  0.367  0.500  1.0
  Mn  Mn2  1  0.000  0.088  0.847  1.0
  Mn  Mn3  1  0.500  0.912  0.653  1.0
  Mn  Mn4  1  0.500  0.912  0.347  1.0
  Mn  Mn5  1  0.000  0.088  0.153  1.0
  S  S6  1  0.500  0.061  0.500  1.0
  S  S7  1  0.000  0.939  0.000  1.0
  S  S8  1  0.500  0.931  0.823  1.0
  S  S9  1  0.000  0.069  0.677  1.0
  S  S10  1  0.500  0.931  0.177  1.0
  S  S11  1  0.000  0.069  0.323  1.0
  S  S12  1  0.000  0.413  0.101  1.0
  S  S13  1  0.500  0.587  0.399  1.0
  S  S14  1  0.500  0.587  0.601  1.0
  S  S15  1  0.000  0.413  0.899  1.0
[/CIF]
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The structure described by CaMn2S5 crystallizes in the orthorhombic Pmmn space group. Ca(1) is bonded in a 8-coordinate geometry to two equivalent S(1), two equivalent S(2), and four equivalent S(3) atoms. Mn(1) is bonded to one S(1), one S(3), and three equivalent S(2) atoms to form a mixture of edge and corner-sharing MnS5 trigonal bipyramids. There are three inequivalent S sites. In the first S site, S(1) is bonded to two equivalent Ca(1) and two equivalent Mn(1) atoms to form distorted corner-sharing SCa2Mn2 tetrahedra. In the second S site, S(2) is bonded in a 4-coordinate geometry to one Ca(1) and three equivalent Mn(1) atoms. In the third S site, S(3) is bonded in a 3-coordinate geometry to two equivalent Ca(1) and one Mn(1) atom. is represented by the CIF card [CIF]
data_CaMn2S5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.252
_cell_length_b   6.270
_cell_length_c   13.744
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   366.421
_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  0.633  0.000  1.0
  Ca  Ca1  1  0.000  0.367  0.500  1.0
  Mn  Mn2  1  0.000  0.088  0.847  1.0
  Mn  Mn3  1  0.500  0.912  0.653  1.0
  Mn  Mn4  1  0.500  0.912  0.347  1.0
  Mn  Mn5  1  0.000  0.088  0.153  1.0
  S  S6  1  0.500  0.061  0.500  1.0
  S  S7  1  0.000  0.939  0.000  1.0
  S  S8  1  0.500  0.931  0.823  1.0
  S  S9  1  0.000  0.069  0.677  1.0
  S  S10  1  0.500  0.931  0.177  1.0
  S  S11  1  0.000  0.069  0.323  1.0
  S  S12  1  0.000  0.413  0.101  1.0
  S  S13  1  0.500  0.587  0.399  1.0
  S  S14  1  0.500  0.587  0.601  1.0
  S  S15  1  0.000  0.413  0.899  1.0
[/CIF]
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