The structure described by CaMnO2 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 six 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. Mn(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form MnO6 octahedra that share corners with six equivalent Mn(1)O6 octahedra, edges with four equivalent Mn(1)O6 octahedra, and edges with eight equivalent Ca(1)O6 octahedra. The corner-sharing octahedra are not tilted. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Ca(1) and four equivalent Mn(1) atoms to form OCa2Mn4 octahedra that share corners with six equivalent O(1)Ca2Mn4 octahedra, edges with four equivalent O(1)Ca2Mn4 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 four equivalent Ca(1) 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)Ca2Mn4 octahedra. The corner-sharing octahedra are not tilted. is represented by the CIF card [CIF]
data_CaMnO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.304
_cell_length_b   3.309
_cell_length_c   4.663
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   50.982
_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  1.000  0.500  1.0
  Mn  Mn1  1  0.500  0.500  1.000  1.0
  O  O2  1  0.000  0.000  0.000  1.0
  O  O3  1  0.500  0.500  0.500  1.0
[/CIF]
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The structure described by CaMnO2 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 six 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. Mn(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form MnO6 octahedra that share corners with six equivalent Mn(1)O6 octahedra, edges with four equivalent Mn(1)O6 octahedra, and edges with eight equivalent Ca(1)O6 octahedra. The corner-sharing octahedra are not tilted. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Ca(1) and four equivalent Mn(1) atoms to form OCa2Mn4 octahedra that share corners with six equivalent O(1)Ca2Mn4 octahedra, edges with four equivalent O(1)Ca2Mn4 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 four equivalent Ca(1) 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)Ca2Mn4 octahedra. The corner-sharing octahedra are not tilted. is represented by the CIF card [CIF]
data_CaMnO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.304
_cell_length_b   3.309
_cell_length_c   4.663
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   50.982
_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  1.000  0.500  1.0
  Mn  Mn1  1  0.500  0.500  1.000  1.0
  O  O2  1  0.000  0.000  0.000  1.0
  O  O3  1  0.500  0.500  0.500  1.0
[/CIF]
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