The crystal structure described by CaMn4O8 is beta indium sulfide-derived structured and crystallizes in the triclinic P-1 space group. Ca(1) is bonded in a 6-coordinate geometry to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms to form edge-sharing MnO6 octahedra. In the second Mn site, Mn(2) is bonded to one O(1), one O(2), two equivalent O(3), and two equivalent O(4) atoms to form edge-sharing MnO6 octahedra. There are four inequivalent O sites. In the first O site, O(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 O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to one Ca(1), one Mn(2), and two equivalent Mn(1) atoms. In the third O site, O(3) is bonded in a distorted trigonal non-coplanar geometry to one Mn(1) and two equivalent Mn(2) atoms. In the fourth O site, O(4) is bonded to one Ca(1), one Mn(1), and two equivalent Mn(2) atoms to form a mixture of distorted corner and edge-sharing OCaMn3 trigonal pyramids. is represented by the CIF file [CIF]
data_CaMn4O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.835
_cell_length_b   5.877
_cell_length_c   5.973
_cell_angle_alpha   89.401
_cell_angle_beta   117.568
_cell_angle_gamma   106.002
_symmetry_Int_Tables_number   1
_cell_volume   172.869
_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  0.000  0.500  1.0
  Mn  Mn1  1  0.009  0.525  0.755  1.0
  Mn  Mn2  1  0.499  0.499  0.246  1.0
  Mn  Mn3  1  0.991  0.475  0.245  1.0
  Mn  Mn4  1  0.501  0.501  0.754  1.0
  O  O5  1  0.254  0.691  0.634  1.0
  O  O6  1  0.246  0.682  0.152  1.0
  O  O7  1  0.721  0.667  0.100  1.0
  O  O8  1  0.713  0.687  0.594  1.0
  O  O9  1  0.279  0.333  0.900  1.0
  O  O10  1  0.287  0.313  0.406  1.0
  O  O11  1  0.746  0.309  0.366  1.0
  O  O12  1  0.754  0.318  0.848  1.0
[/CIF]
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The crystal structure described by CaMn4O8 is beta indium sulfide-derived structured and crystallizes in the triclinic P-1 space group. Ca(1) is bonded in a 6-coordinate geometry to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms to form edge-sharing MnO6 octahedra. In the second Mn site, Mn(2) is bonded to one O(1), one O(2), two equivalent O(3), and two equivalent O(4) atoms to form edge-sharing MnO6 octahedra. There are four inequivalent O sites. In the first O site, O(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 O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to one Ca(1), one Mn(2), and two equivalent Mn(1) atoms. In the third O site, O(3) is bonded in a distorted trigonal non-coplanar geometry to one Mn(1) and two equivalent Mn(2) atoms. In the fourth O site, O(4) is bonded to one Ca(1), one Mn(1), and two equivalent Mn(2) atoms to form a mixture of distorted corner and edge-sharing OCaMn3 trigonal pyramids. is represented by the CIF file [CIF]
data_CaMn4O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.835
_cell_length_b   5.877
_cell_length_c   5.973
_cell_angle_alpha   89.401
_cell_angle_beta   117.568
_cell_angle_gamma   106.002
_symmetry_Int_Tables_number   1
_cell_volume   172.869
_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  0.000  0.500  1.0
  Mn  Mn1  1  0.009  0.525  0.755  1.0
  Mn  Mn2  1  0.499  0.499  0.246  1.0
  Mn  Mn3  1  0.991  0.475  0.245  1.0
  Mn  Mn4  1  0.501  0.501  0.754  1.0
  O  O5  1  0.254  0.691  0.634  1.0
  O  O6  1  0.246  0.682  0.152  1.0
  O  O7  1  0.721  0.667  0.100  1.0
  O  O8  1  0.713  0.687  0.594  1.0
  O  O9  1  0.279  0.333  0.900  1.0
  O  O10  1  0.287  0.313  0.406  1.0
  O  O11  1  0.746  0.309  0.366  1.0
  O  O12  1  0.754  0.318  0.848  1.0
[/CIF]
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