The material described by CaMnO2 crystallizes in the orthorhombic Pnma space group. Ca(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form distorted CaO6 octahedra that share corners with four equivalent Ca(1)O6 octahedra, corners with eight equivalent Mn(1)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with four equivalent Ca(1)O6 octahedra, and faces with two equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 42-52°. Mn(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form distorted MnO6 octahedra that share corners with four equivalent Mn(1)O6 octahedra, corners with eight equivalent Ca(1)O6 octahedra, edges with two equivalent Ca(1)O6 octahedra, edges with four equivalent Mn(1)O6 octahedra, and faces with two equivalent Ca(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 42-51°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 6-coordinate geometry to three equivalent Ca(1) and three equivalent Mn(1) atoms. In the second O site, O(2) is bonded in a 6-coordinate geometry to three equivalent Ca(1) and three equivalent Mn(1) atoms. is represented by the CIF file [CIF]
data_CaMnO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.213
_cell_length_b   5.726
_cell_length_c   11.403
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   209.765
_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  0.250  0.995  0.135  1.0
  Ca  Ca1  1  0.750  0.005  0.865  1.0
  Ca  Ca2  1  0.750  0.495  0.365  1.0
  Ca  Ca3  1  0.250  0.505  0.635  1.0
  Mn  Mn4  1  0.250  0.491  0.112  1.0
  Mn  Mn5  1  0.750  0.509  0.888  1.0
  Mn  Mn6  1  0.750  0.991  0.388  1.0
  Mn  Mn7  1  0.250  0.009  0.612  1.0
  O  O8  1  0.750  0.274  0.195  1.0
  O  O9  1  0.250  0.726  0.805  1.0
  O  O10  1  0.250  0.774  0.305  1.0
  O  O11  1  0.750  0.226  0.695  1.0
  O  O12  1  0.750  0.735  0.048  1.0
  O  O13  1  0.250  0.265  0.952  1.0
  O  O14  1  0.750  0.765  0.548  1.0
  O  O15  1  0.250  0.235  0.452  1.0
[/CIF]
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The material described by CaMnO2 crystallizes in the orthorhombic Pnma space group. Ca(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form distorted CaO6 octahedra that share corners with four equivalent Ca(1)O6 octahedra, corners with eight equivalent Mn(1)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with four equivalent Ca(1)O6 octahedra, and faces with two equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 42-52°. Mn(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form distorted MnO6 octahedra that share corners with four equivalent Mn(1)O6 octahedra, corners with eight equivalent Ca(1)O6 octahedra, edges with two equivalent Ca(1)O6 octahedra, edges with four equivalent Mn(1)O6 octahedra, and faces with two equivalent Ca(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 42-51°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 6-coordinate geometry to three equivalent Ca(1) and three equivalent Mn(1) atoms. In the second O site, O(2) is bonded in a 6-coordinate geometry to three equivalent Ca(1) and three equivalent Mn(1) atoms. is represented by the CIF file [CIF]
data_CaMnO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.213
_cell_length_b   5.726
_cell_length_c   11.403
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   209.765
_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  0.250  0.995  0.135  1.0
  Ca  Ca1  1  0.750  0.005  0.865  1.0
  Ca  Ca2  1  0.750  0.495  0.365  1.0
  Ca  Ca3  1  0.250  0.505  0.635  1.0
  Mn  Mn4  1  0.250  0.491  0.112  1.0
  Mn  Mn5  1  0.750  0.509  0.888  1.0
  Mn  Mn6  1  0.750  0.991  0.388  1.0
  Mn  Mn7  1  0.250  0.009  0.612  1.0
  O  O8  1  0.750  0.274  0.195  1.0
  O  O9  1  0.250  0.726  0.805  1.0
  O  O10  1  0.250  0.774  0.305  1.0
  O  O11  1  0.750  0.226  0.695  1.0
  O  O12  1  0.750  0.735  0.048  1.0
  O  O13  1  0.250  0.265  0.952  1.0
  O  O14  1  0.750  0.765  0.548  1.0
  O  O15  1  0.250  0.235  0.452  1.0
[/CIF]
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