The material structure described by CaMn4O8 is beta indium sulfide-derived structured and crystallizes in the trigonal R-3m space group. Ca(1) is bonded in a 6-coordinate geometry to six equivalent O(1) atoms. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form edge-sharing MnO6 octahedra. In the second Mn site, Mn(2) is bonded to six equivalent O(1) atoms to form edge-sharing MnO6 octahedra. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted see-saw-like geometry to one Ca(1), one Mn(2), and two equivalent Mn(1) atoms. In the second O site, O(2) is bonded in a distorted trigonal non-coplanar geometry to three equivalent Mn(1) atoms. is represented by the CIF file [CIF]
data_CaMn4O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.608
_cell_length_b   6.608
_cell_length_c   6.608
_cell_angle_alpha   53.907
_cell_angle_beta   53.907
_cell_angle_gamma   53.907
_symmetry_Int_Tables_number   1
_cell_volume   175.005
_cell_formula_units_Z   1
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  0.500  1.0
  Mn  Mn1  1  0.000  0.500  0.500  1.0
  Mn  Mn2  1  0.500  0.000  0.500  1.0
  Mn  Mn3  1  0.500  0.500  0.000  1.0
  Mn  Mn4  1  0.000  0.000  0.000  1.0
  O  O5  1  0.301  0.759  0.759  1.0
  O  O6  1  0.241  0.241  0.699  1.0
  O  O7  1  0.699  0.241  0.241  1.0
  O  O8  1  0.241  0.699  0.241  1.0
  O  O9  1  0.275  0.275  0.275  1.0
  O  O10  1  0.725  0.725  0.725  1.0
  O  O11  1  0.759  0.301  0.759  1.0
  O  O12  1  0.759  0.759  0.301  1.0
[/CIF]
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The material structure described by CaMn4O8 is beta indium sulfide-derived structured and crystallizes in the trigonal R-3m space group. Ca(1) is bonded in a 6-coordinate geometry to six equivalent O(1) atoms. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form edge-sharing MnO6 octahedra. In the second Mn site, Mn(2) is bonded to six equivalent O(1) atoms to form edge-sharing MnO6 octahedra. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted see-saw-like geometry to one Ca(1), one Mn(2), and two equivalent Mn(1) atoms. In the second O site, O(2) is bonded in a distorted trigonal non-coplanar geometry to three equivalent Mn(1) atoms. is represented by the CIF file [CIF]
data_CaMn4O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.608
_cell_length_b   6.608
_cell_length_c   6.608
_cell_angle_alpha   53.907
_cell_angle_beta   53.907
_cell_angle_gamma   53.907
_symmetry_Int_Tables_number   1
_cell_volume   175.005
_cell_formula_units_Z   1
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  0.500  1.0
  Mn  Mn1  1  0.000  0.500  0.500  1.0
  Mn  Mn2  1  0.500  0.000  0.500  1.0
  Mn  Mn3  1  0.500  0.500  0.000  1.0
  Mn  Mn4  1  0.000  0.000  0.000  1.0
  O  O5  1  0.301  0.759  0.759  1.0
  O  O6  1  0.241  0.241  0.699  1.0
  O  O7  1  0.699  0.241  0.241  1.0
  O  O8  1  0.241  0.699  0.241  1.0
  O  O9  1  0.275  0.275  0.275  1.0
  O  O10  1  0.725  0.725  0.725  1.0
  O  O11  1  0.759  0.301  0.759  1.0
  O  O12  1  0.759  0.759  0.301  1.0
[/CIF]
.