The material structure described by CaMn2O4 is Spinel structured and crystallizes in the tetragonal I4_1/amd space group. Ca(1) is bonded to four equivalent O(1) atoms to form CaO4 tetrahedra that share corners with twelve equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 54-64°. Mn(1) is bonded to six equivalent O(1) atoms to form distorted MnO6 octahedra that share corners with six equivalent Ca(1)O4 tetrahedra and edges with six equivalent Mn(1)O6 octahedra. O(1) is bonded to one Ca(1) and three equivalent Mn(1) atoms to form a mixture of distorted edge and corner-sharing OCaMn3 tetrahedra. is represented by the CIF card [CIF]
data_CaMn2O4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.918
_cell_length_b   6.646
_cell_length_c   5.918
_cell_angle_alpha   116.409
_cell_angle_beta   90.060
_cell_angle_gamma   116.408
_symmetry_Int_Tables_number   1
_cell_volume   180.925
_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  0.625  0.750  0.375  1.0
  Ca  Ca1  1  0.375  0.250  0.625  1.0
  Mn  Mn2  1  1.000  0.500  0.500  1.0
  Mn  Mn3  1  0.000  0.000  0.000  1.0
  Mn  Mn4  1  1.000  0.500  0.000  1.0
  Mn  Mn5  1  0.500  1.000  1.000  1.0
  O  O6  1  0.799  0.530  0.765  1.0
  O  O7  1  0.235  0.970  0.769  1.0
  O  O8  1  0.235  0.970  0.201  1.0
  O  O9  1  0.201  0.470  0.235  1.0
  O  O10  1  0.769  0.470  0.235  1.0
  O  O11  1  0.765  0.030  0.231  1.0
  O  O12  1  0.231  0.530  0.765  1.0
  O  O13  1  0.765  0.030  0.799  1.0
[/CIF]
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The material structure described by CaMn2O4 is Spinel structured and crystallizes in the tetragonal I4_1/amd space group. Ca(1) is bonded to four equivalent O(1) atoms to form CaO4 tetrahedra that share corners with twelve equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 54-64°. Mn(1) is bonded to six equivalent O(1) atoms to form distorted MnO6 octahedra that share corners with six equivalent Ca(1)O4 tetrahedra and edges with six equivalent Mn(1)O6 octahedra. O(1) is bonded to one Ca(1) and three equivalent Mn(1) atoms to form a mixture of distorted edge and corner-sharing OCaMn3 tetrahedra. is represented by the CIF card [CIF]
data_CaMn2O4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.918
_cell_length_b   6.646
_cell_length_c   5.918
_cell_angle_alpha   116.409
_cell_angle_beta   90.060
_cell_angle_gamma   116.408
_symmetry_Int_Tables_number   1
_cell_volume   180.925
_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  0.625  0.750  0.375  1.0
  Ca  Ca1  1  0.375  0.250  0.625  1.0
  Mn  Mn2  1  1.000  0.500  0.500  1.0
  Mn  Mn3  1  0.000  0.000  0.000  1.0
  Mn  Mn4  1  1.000  0.500  0.000  1.0
  Mn  Mn5  1  0.500  1.000  1.000  1.0
  O  O6  1  0.799  0.530  0.765  1.0
  O  O7  1  0.235  0.970  0.769  1.0
  O  O8  1  0.235  0.970  0.201  1.0
  O  O9  1  0.201  0.470  0.235  1.0
  O  O10  1  0.769  0.470  0.235  1.0
  O  O11  1  0.765  0.030  0.231  1.0
  O  O12  1  0.231  0.530  0.765  1.0
  O  O13  1  0.765  0.030  0.799  1.0
[/CIF]
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