The material structure described by CaMn3O4 is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. Ca(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form CaO6 octahedra that share corners with two equivalent Mn(2)O6 octahedra, corners with four equivalent Ca(1)O6 octahedra, edges with four equivalent Ca(1)O6 octahedra, and edges with eight equivalent Mn(1)O6 octahedra. The corner-sharing octahedra are not tilted. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(2), one O(3), and four equivalent O(1) atoms to form MnO6 octahedra that share corners with six equivalent Mn(1)O6 octahedra, edges with four equivalent Ca(1)O6 octahedra, edges with four equivalent Mn(1)O6 octahedra, and edges with four equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the second Mn site, Mn(2) is bonded to two equivalent O(1) and four equivalent O(3) atoms to form MnO6 octahedra that share corners with two equivalent Ca(1)O6 octahedra, corners with four equivalent Mn(2)O6 octahedra, edges with four equivalent Mn(2)O6 octahedra, and edges with eight equivalent Mn(1)O6 octahedra. The corner-sharing octahedra are not tilted. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Ca(1), one Mn(2), and four equivalent Mn(1) atoms to form OCaMn5 octahedra that share corners with six equivalent O(1)CaMn5 octahedra, edges with four equivalent O(2)Ca4Mn2 octahedra, edges with four equivalent O(1)CaMn5 octahedra, and edges with four equivalent O(3)Mn6 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the second O site, O(2) is bonded to four equivalent Ca(1) and two equivalent Mn(1) atoms to form OCa4Mn2 octahedra that share corners with two equivalent O(3)Mn6 octahedra, corners with four equivalent O(2)Ca4Mn2 octahedra, edges with four equivalent O(2)Ca4Mn2 octahedra, and edges with eight equivalent O(1)CaMn5 octahedra. The corner-sharing octahedra are not tilted. In the third O site, O(3) is bonded to two equivalent Mn(1) and four equivalent Mn(2) atoms to form OMn6 octahedra that share corners with two equivalent O(2)Ca4Mn2 octahedra, corners with four equivalent O(3)Mn6 octahedra, edges with four equivalent O(3)Mn6 octahedra, and edges with eight equivalent O(1)CaMn5 octahedra. The corner-sharing octahedra are not tilted. is represented by the Crystallographic Information File (CIF) [CIF]
data_CaMn3O4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.275
_cell_length_b   3.275
_cell_length_c   9.102
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   97.604
_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  0.000  0.000  0.000  1.0
  Mn  Mn1  1  0.500  0.500  0.742  1.0
  Mn  Mn2  1  0.000  0.000  0.500  1.0
  Mn  Mn3  1  0.500  0.500  0.258  1.0
  O  O4  1  0.000  0.000  0.260  1.0
  O  O5  1  0.500  0.500  0.000  1.0
  O  O6  1  0.000  0.000  0.740  1.0
  O  O7  1  0.500  0.500  0.500  1.0
[/CIF]
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The material structure described by CaMn3O4 is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. Ca(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form CaO6 octahedra that share corners with two equivalent Mn(2)O6 octahedra, corners with four equivalent Ca(1)O6 octahedra, edges with four equivalent Ca(1)O6 octahedra, and edges with eight equivalent Mn(1)O6 octahedra. The corner-sharing octahedra are not tilted. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(2), one O(3), and four equivalent O(1) atoms to form MnO6 octahedra that share corners with six equivalent Mn(1)O6 octahedra, edges with four equivalent Ca(1)O6 octahedra, edges with four equivalent Mn(1)O6 octahedra, and edges with four equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the second Mn site, Mn(2) is bonded to two equivalent O(1) and four equivalent O(3) atoms to form MnO6 octahedra that share corners with two equivalent Ca(1)O6 octahedra, corners with four equivalent Mn(2)O6 octahedra, edges with four equivalent Mn(2)O6 octahedra, and edges with eight equivalent Mn(1)O6 octahedra. The corner-sharing octahedra are not tilted. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Ca(1), one Mn(2), and four equivalent Mn(1) atoms to form OCaMn5 octahedra that share corners with six equivalent O(1)CaMn5 octahedra, edges with four equivalent O(2)Ca4Mn2 octahedra, edges with four equivalent O(1)CaMn5 octahedra, and edges with four equivalent O(3)Mn6 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the second O site, O(2) is bonded to four equivalent Ca(1) and two equivalent Mn(1) atoms to form OCa4Mn2 octahedra that share corners with two equivalent O(3)Mn6 octahedra, corners with four equivalent O(2)Ca4Mn2 octahedra, edges with four equivalent O(2)Ca4Mn2 octahedra, and edges with eight equivalent O(1)CaMn5 octahedra. The corner-sharing octahedra are not tilted. In the third O site, O(3) is bonded to two equivalent Mn(1) and four equivalent Mn(2) atoms to form OMn6 octahedra that share corners with two equivalent O(2)Ca4Mn2 octahedra, corners with four equivalent O(3)Mn6 octahedra, edges with four equivalent O(3)Mn6 octahedra, and edges with eight equivalent O(1)CaMn5 octahedra. The corner-sharing octahedra are not tilted. is represented by the Crystallographic Information File (CIF) [CIF]
data_CaMn3O4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.275
_cell_length_b   3.275
_cell_length_c   9.102
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   97.604
_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  0.000  0.000  0.000  1.0
  Mn  Mn1  1  0.500  0.500  0.742  1.0
  Mn  Mn2  1  0.000  0.000  0.500  1.0
  Mn  Mn3  1  0.500  0.500  0.258  1.0
  O  O4  1  0.000  0.000  0.260  1.0
  O  O5  1  0.500  0.500  0.000  1.0
  O  O6  1  0.000  0.000  0.740  1.0
  O  O7  1  0.500  0.500  0.500  1.0
[/CIF]
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