The material structure described by CaMnO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. Ca(1) is bonded in a 8-coordinate geometry to two equivalent O(1) and six equivalent O(2) atoms. Mn(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles range from 25-26°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to two equivalent Ca(1) and two equivalent Mn(1) atoms. In the second O site, O(2) is bonded in a 5-coordinate geometry to three equivalent Ca(1) and two equivalent Mn(1) atoms. is represented by the CIF card [CIF]
data_CaMnO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.333
_cell_length_b   5.399
_cell_length_c   7.571
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   218.020
_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  0.508  0.544  0.250  1.0
  Ca  Ca1  1  0.992  0.044  0.250  1.0
  Ca  Ca2  1  0.492  0.456  0.750  1.0
  Ca  Ca3  1  0.008  0.956  0.750  1.0
  Mn  Mn4  1  0.000  0.500  0.000  1.0
  Mn  Mn5  1  0.500  0.000  0.500  1.0
  Mn  Mn6  1  0.000  0.500  0.500  1.0
  Mn  Mn7  1  0.500  0.000  0.000  1.0
  O  O8  1  0.422  0.982  0.250  1.0
  O  O9  1  0.078  0.482  0.250  1.0
  O  O10  1  0.578  0.018  0.750  1.0
  O  O11  1  0.922  0.518  0.750  1.0
  O  O12  1  0.794  0.792  0.040  1.0
  O  O13  1  0.706  0.292  0.460  1.0
  O  O14  1  0.206  0.208  0.540  1.0
  O  O15  1  0.294  0.708  0.960  1.0
  O  O16  1  0.206  0.208  0.960  1.0
  O  O17  1  0.294  0.708  0.540  1.0
  O  O18  1  0.794  0.792  0.460  1.0
  O  O19  1  0.706  0.292  0.040  1.0
[/CIF]
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The material structure described by CaMnO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. Ca(1) is bonded in a 8-coordinate geometry to two equivalent O(1) and six equivalent O(2) atoms. Mn(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles range from 25-26°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to two equivalent Ca(1) and two equivalent Mn(1) atoms. In the second O site, O(2) is bonded in a 5-coordinate geometry to three equivalent Ca(1) and two equivalent Mn(1) atoms. is represented by the CIF card [CIF]
data_CaMnO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.333
_cell_length_b   5.399
_cell_length_c   7.571
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   218.020
_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  0.508  0.544  0.250  1.0
  Ca  Ca1  1  0.992  0.044  0.250  1.0
  Ca  Ca2  1  0.492  0.456  0.750  1.0
  Ca  Ca3  1  0.008  0.956  0.750  1.0
  Mn  Mn4  1  0.000  0.500  0.000  1.0
  Mn  Mn5  1  0.500  0.000  0.500  1.0
  Mn  Mn6  1  0.000  0.500  0.500  1.0
  Mn  Mn7  1  0.500  0.000  0.000  1.0
  O  O8  1  0.422  0.982  0.250  1.0
  O  O9  1  0.078  0.482  0.250  1.0
  O  O10  1  0.578  0.018  0.750  1.0
  O  O11  1  0.922  0.518  0.750  1.0
  O  O12  1  0.794  0.792  0.040  1.0
  O  O13  1  0.706  0.292  0.460  1.0
  O  O14  1  0.206  0.208  0.540  1.0
  O  O15  1  0.294  0.708  0.960  1.0
  O  O16  1  0.206  0.208  0.960  1.0
  O  O17  1  0.294  0.708  0.540  1.0
  O  O18  1  0.794  0.792  0.460  1.0
  O  O19  1  0.706  0.292  0.040  1.0
[/CIF]
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