The material structure described by CaMnO3 is (Cubic) Perovskite-like structured and crystallizes in the hexagonal P6_3/mmc space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded to six equivalent O(1) and six equivalent O(2) atoms to form CaO12 cuboctahedra that share corners with six equivalent Ca(1)O12 cuboctahedra, corners with six equivalent Mn(1)O6 octahedra, faces with two equivalent Ca(1)O12 cuboctahedra, faces with six equivalent Ca(2)O12 cuboctahedra, and faces with six equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles are 14°. In the second Ca site, Ca(2) is bonded to six equivalent O(1) and six equivalent O(2) atoms to form CaO12 cuboctahedra that share corners with twelve equivalent Ca(2)O12 cuboctahedra, faces with six equivalent Ca(1)O12 cuboctahedra, and faces with eight equivalent Mn(1)O6 octahedra. Mn(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form MnO6 octahedra that share corners with three equivalent Ca(1)O12 cuboctahedra, corners with three equivalent Mn(1)O6 octahedra, faces with three equivalent Ca(1)O12 cuboctahedra, faces with four equivalent Ca(2)O12 cuboctahedra, and  a faceface with one Mn(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 in a distorted linear geometry to two equivalent Ca(1), two equivalent Ca(2), and two equivalent Mn(1) atoms. 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 a mixture of distorted face and corner-sharing OCa4Mn2 octahedra. The corner-sharing octahedral tilt angles range from 0-60°. is represented by the CIF file [CIF]
data_CaMnO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.391
_cell_length_b   5.391
_cell_length_c   9.218
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   231.993
_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  0.000  0.000  0.500  1.0
  Ca  Ca1  1  0.000  0.000  0.000  1.0
  Ca  Ca2  1  0.333  0.667  0.250  1.0
  Ca  Ca3  1  0.667  0.333  0.750  1.0
  Mn  Mn4  1  0.333  0.667  0.886  1.0
  Mn  Mn5  1  0.667  0.333  0.114  1.0
  Mn  Mn6  1  0.667  0.333  0.386  1.0
  Mn  Mn7  1  0.333  0.667  0.614  1.0
  O  O8  1  0.500  0.500  0.500  1.0
  O  O9  1  0.500  0.000  0.500  1.0
  O  O10  1  0.000  0.500  0.500  1.0
  O  O11  1  0.500  0.500  0.000  1.0
  O  O12  1  0.500  0.000  0.000  1.0
  O  O13  1  0.000  0.500  0.000  1.0
  O  O14  1  0.824  0.176  0.250  1.0
  O  O15  1  0.824  0.647  0.250  1.0
  O  O16  1  0.353  0.176  0.250  1.0
  O  O17  1  0.176  0.824  0.750  1.0
  O  O18  1  0.176  0.353  0.750  1.0
  O  O19  1  0.647  0.824  0.750  1.0
[/CIF]
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The material structure described by CaMnO3 is (Cubic) Perovskite-like structured and crystallizes in the hexagonal P6_3/mmc space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded to six equivalent O(1) and six equivalent O(2) atoms to form CaO12 cuboctahedra that share corners with six equivalent Ca(1)O12 cuboctahedra, corners with six equivalent Mn(1)O6 octahedra, faces with two equivalent Ca(1)O12 cuboctahedra, faces with six equivalent Ca(2)O12 cuboctahedra, and faces with six equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles are 14°. In the second Ca site, Ca(2) is bonded to six equivalent O(1) and six equivalent O(2) atoms to form CaO12 cuboctahedra that share corners with twelve equivalent Ca(2)O12 cuboctahedra, faces with six equivalent Ca(1)O12 cuboctahedra, and faces with eight equivalent Mn(1)O6 octahedra. Mn(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form MnO6 octahedra that share corners with three equivalent Ca(1)O12 cuboctahedra, corners with three equivalent Mn(1)O6 octahedra, faces with three equivalent Ca(1)O12 cuboctahedra, faces with four equivalent Ca(2)O12 cuboctahedra, and  a faceface with one Mn(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 in a distorted linear geometry to two equivalent Ca(1), two equivalent Ca(2), and two equivalent Mn(1) atoms. 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 a mixture of distorted face and corner-sharing OCa4Mn2 octahedra. The corner-sharing octahedral tilt angles range from 0-60°. is represented by the CIF file [CIF]
data_CaMnO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.391
_cell_length_b   5.391
_cell_length_c   9.218
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   231.993
_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  0.000  0.000  0.500  1.0
  Ca  Ca1  1  0.000  0.000  0.000  1.0
  Ca  Ca2  1  0.333  0.667  0.250  1.0
  Ca  Ca3  1  0.667  0.333  0.750  1.0
  Mn  Mn4  1  0.333  0.667  0.886  1.0
  Mn  Mn5  1  0.667  0.333  0.114  1.0
  Mn  Mn6  1  0.667  0.333  0.386  1.0
  Mn  Mn7  1  0.333  0.667  0.614  1.0
  O  O8  1  0.500  0.500  0.500  1.0
  O  O9  1  0.500  0.000  0.500  1.0
  O  O10  1  0.000  0.500  0.500  1.0
  O  O11  1  0.500  0.500  0.000  1.0
  O  O12  1  0.500  0.000  0.000  1.0
  O  O13  1  0.000  0.500  0.000  1.0
  O  O14  1  0.824  0.176  0.250  1.0
  O  O15  1  0.824  0.647  0.250  1.0
  O  O16  1  0.353  0.176  0.250  1.0
  O  O17  1  0.176  0.824  0.750  1.0
  O  O18  1  0.176  0.353  0.750  1.0
  O  O19  1  0.647  0.824  0.750  1.0
[/CIF]
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