The material structure described by Ca3MnO4 is Caswellsilverite-like structured and crystallizes in the orthorhombic Cmmm space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form CaO6 octahedra that share corners with six equivalent Mn(1)O6 octahedra, edges with two equivalent Ca(1)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, and edges with eight equivalent Ca(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. In the second Ca site, Ca(2) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form CaO6 octahedra that share corners with six equivalent Ca(2)O6 octahedra, edges with four equivalent Ca(1)O6 octahedra, edges with four equivalent Ca(2)O6 octahedra, and edges with four equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-2°. Mn(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form MnO6 octahedra that share corners with six equivalent Ca(1)O6 octahedra, edges with two equivalent Ca(1)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, and edges with eight equivalent Ca(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Ca(1), four equivalent Ca(2), and one Mn(1) atom to form OCa5Mn octahedra that share corners with six equivalent O(1)Ca5Mn octahedra, edges with four equivalent O(1)Ca5Mn octahedra, and edges with eight equivalent O(2)Ca4Mn2 octahedra. The corner-sharing octahedra are not tilted. In the second O site, O(2) is bonded to two equivalent Ca(1), two equivalent Ca(2), and two equivalent Mn(1) atoms to form OCa4Mn2 octahedra that share corners with six equivalent O(2)Ca4Mn2 octahedra, edges with four equivalent O(2)Ca4Mn2 octahedra, and edges with eight equivalent O(1)Ca5Mn octahedra. The corner-sharing octahedra are not tilted. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ca3MnO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.371
_cell_length_b   5.817
_cell_length_c   5.817
_cell_angle_alpha   109.573
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   107.462
_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  1.000  0.500  0.500  1.0
  Ca  Ca1  1  0.500  0.500  1.000  1.0
  Ca  Ca2  1  0.500  0.000  0.500  1.0
  Mn  Mn3  1  0.000  0.000  0.000  1.0
  O  O4  1  0.000  0.247  0.753  1.0
  O  O5  1  1.000  0.753  0.247  1.0
  O  O6  1  0.500  0.243  0.243  1.0
  O  O7  1  0.500  0.757  0.757  1.0
[/CIF]
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The material structure described by Ca3MnO4 is Caswellsilverite-like structured and crystallizes in the orthorhombic Cmmm space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form CaO6 octahedra that share corners with six equivalent Mn(1)O6 octahedra, edges with two equivalent Ca(1)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, and edges with eight equivalent Ca(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. In the second Ca site, Ca(2) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form CaO6 octahedra that share corners with six equivalent Ca(2)O6 octahedra, edges with four equivalent Ca(1)O6 octahedra, edges with four equivalent Ca(2)O6 octahedra, and edges with four equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-2°. Mn(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form MnO6 octahedra that share corners with six equivalent Ca(1)O6 octahedra, edges with two equivalent Ca(1)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, and edges with eight equivalent Ca(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Ca(1), four equivalent Ca(2), and one Mn(1) atom to form OCa5Mn octahedra that share corners with six equivalent O(1)Ca5Mn octahedra, edges with four equivalent O(1)Ca5Mn octahedra, and edges with eight equivalent O(2)Ca4Mn2 octahedra. The corner-sharing octahedra are not tilted. In the second O site, O(2) is bonded to two equivalent Ca(1), two equivalent Ca(2), and two equivalent Mn(1) atoms to form OCa4Mn2 octahedra that share corners with six equivalent O(2)Ca4Mn2 octahedra, edges with four equivalent O(2)Ca4Mn2 octahedra, and edges with eight equivalent O(1)Ca5Mn octahedra. The corner-sharing octahedra are not tilted. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ca3MnO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.371
_cell_length_b   5.817
_cell_length_c   5.817
_cell_angle_alpha   109.573
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   107.462
_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  1.000  0.500  0.500  1.0
  Ca  Ca1  1  0.500  0.500  1.000  1.0
  Ca  Ca2  1  0.500  0.000  0.500  1.0
  Mn  Mn3  1  0.000  0.000  0.000  1.0
  O  O4  1  0.000  0.247  0.753  1.0
  O  O5  1  1.000  0.753  0.247  1.0
  O  O6  1  0.500  0.243  0.243  1.0
  O  O7  1  0.500  0.757  0.757  1.0
[/CIF]
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