The material structure described by CaMn2O4 crystallizes in the orthorhombic Pnma space group. Ca(1) is bonded in a 8-coordinate geometry to two equivalent O(1), two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(4), two equivalent O(2), and three equivalent O(3) atoms to form a mixture of corner and edge-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles range from 49-58°. In the second Mn site, Mn(2) is bonded to one O(2), two equivalent O(4), and three equivalent O(1) atoms to form a mixture of corner and edge-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles range from 49-58°. There are four inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Ca(1) and three equivalent Mn(2) atoms to form a mixture of distorted corner and edge-sharing OCa2Mn3 trigonal bipyramids. In the second O site, O(2) is bonded to two equivalent Ca(1), one Mn(2), and two equivalent Mn(1) atoms to form a mixture of distorted corner and edge-sharing OCa2Mn3 trigonal bipyramids. In the third O site, O(3) is bonded to two equivalent Ca(1) and three equivalent Mn(1) atoms to form a mixture of distorted corner and edge-sharing OCa2Mn3 square pyramids. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to two equivalent Ca(1), one Mn(1), and two equivalent Mn(2) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_CaMn2O4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.141
_cell_length_b   9.222
_cell_length_c   10.705
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   310.035
_cell_formula_units_Z   4
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  0.250  0.743  0.843  1.0
  Ca  Ca1  1  0.750  0.257  0.157  1.0
  Ca  Ca2  1  0.250  0.243  0.657  1.0
  Ca  Ca3  1  0.750  0.757  0.343  1.0
  Mn  Mn4  1  0.750  0.919  0.605  1.0
  Mn  Mn5  1  0.250  0.581  0.105  1.0
  Mn  Mn6  1  0.750  0.419  0.895  1.0
  Mn  Mn7  1  0.250  0.081  0.395  1.0
  Mn  Mn8  1  0.250  0.064  0.889  1.0
  Mn  Mn9  1  0.750  0.936  0.111  1.0
  Mn  Mn10  1  0.250  0.564  0.611  1.0
  Mn  Mn11  1  0.750  0.436  0.389  1.0
  O  O12  1  0.750  0.413  0.570  1.0
  O  O13  1  0.250  0.587  0.430  1.0
  O  O14  1  0.750  0.913  0.930  1.0
  O  O15  1  0.250  0.087  0.070  1.0
  O  O16  1  0.750  0.519  0.221  1.0
  O  O17  1  0.250  0.481  0.779  1.0
  O  O18  1  0.750  0.019  0.279  1.0
  O  O19  1  0.250  0.981  0.721  1.0
  O  O20  1  0.750  0.113  0.529  1.0
  O  O21  1  0.250  0.887  0.471  1.0
  O  O22  1  0.750  0.613  0.971  1.0
  O  O23  1  0.250  0.387  0.029  1.0
  O  O24  1  0.250  0.283  0.336  1.0
  O  O25  1  0.750  0.717  0.664  1.0
  O  O26  1  0.750  0.217  0.836  1.0
  O  O27  1  0.250  0.783  0.164  1.0
[/CIF]
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The material structure described by CaMn2O4 crystallizes in the orthorhombic Pnma space group. Ca(1) is bonded in a 8-coordinate geometry to two equivalent O(1), two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(4), two equivalent O(2), and three equivalent O(3) atoms to form a mixture of corner and edge-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles range from 49-58°. In the second Mn site, Mn(2) is bonded to one O(2), two equivalent O(4), and three equivalent O(1) atoms to form a mixture of corner and edge-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles range from 49-58°. There are four inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Ca(1) and three equivalent Mn(2) atoms to form a mixture of distorted corner and edge-sharing OCa2Mn3 trigonal bipyramids. In the second O site, O(2) is bonded to two equivalent Ca(1), one Mn(2), and two equivalent Mn(1) atoms to form a mixture of distorted corner and edge-sharing OCa2Mn3 trigonal bipyramids. In the third O site, O(3) is bonded to two equivalent Ca(1) and three equivalent Mn(1) atoms to form a mixture of distorted corner and edge-sharing OCa2Mn3 square pyramids. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to two equivalent Ca(1), one Mn(1), and two equivalent Mn(2) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_CaMn2O4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.141
_cell_length_b   9.222
_cell_length_c   10.705
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   310.035
_cell_formula_units_Z   4
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  0.250  0.743  0.843  1.0
  Ca  Ca1  1  0.750  0.257  0.157  1.0
  Ca  Ca2  1  0.250  0.243  0.657  1.0
  Ca  Ca3  1  0.750  0.757  0.343  1.0
  Mn  Mn4  1  0.750  0.919  0.605  1.0
  Mn  Mn5  1  0.250  0.581  0.105  1.0
  Mn  Mn6  1  0.750  0.419  0.895  1.0
  Mn  Mn7  1  0.250  0.081  0.395  1.0
  Mn  Mn8  1  0.250  0.064  0.889  1.0
  Mn  Mn9  1  0.750  0.936  0.111  1.0
  Mn  Mn10  1  0.250  0.564  0.611  1.0
  Mn  Mn11  1  0.750  0.436  0.389  1.0
  O  O12  1  0.750  0.413  0.570  1.0
  O  O13  1  0.250  0.587  0.430  1.0
  O  O14  1  0.750  0.913  0.930  1.0
  O  O15  1  0.250  0.087  0.070  1.0
  O  O16  1  0.750  0.519  0.221  1.0
  O  O17  1  0.250  0.481  0.779  1.0
  O  O18  1  0.750  0.019  0.279  1.0
  O  O19  1  0.250  0.981  0.721  1.0
  O  O20  1  0.750  0.113  0.529  1.0
  O  O21  1  0.250  0.887  0.471  1.0
  O  O22  1  0.750  0.613  0.971  1.0
  O  O23  1  0.250  0.387  0.029  1.0
  O  O24  1  0.250  0.283  0.336  1.0
  O  O25  1  0.750  0.717  0.664  1.0
  O  O26  1  0.750  0.217  0.836  1.0
  O  O27  1  0.250  0.783  0.164  1.0
[/CIF]
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