The material structure described by CaMnO2 is Caswellsilverite-like structured and crystallizes in the orthorhombic Pmn2_1 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 two equivalent Ca(1)O6 octahedra, corners with four equivalent Mn(1)O6 octahedra, edges with six equivalent Ca(1)O6 octahedra, and edges with six equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-4°. Mn(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form MnO6 octahedra that share corners with two equivalent Mn(1)O6 octahedra, corners with four equivalent Ca(1)O6 octahedra, edges with six equivalent Ca(1)O6 octahedra, and edges with six equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-5°. 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 two equivalent O(1)Ca2Mn4 octahedra, corners with four equivalent O(2)Ca4Mn2 octahedra, edges with six equivalent O(1)Ca2Mn4 octahedra, and edges with six equivalent O(2)Ca4Mn2 octahedra. The corner-sharing octahedral tilt angles range from 2-5°. 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 two equivalent O(2)Ca4Mn2 octahedra, corners with four equivalent O(1)Ca2Mn4 octahedra, edges with six equivalent O(1)Ca2Mn4 octahedra, and edges with six equivalent O(2)Ca4Mn2 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. is represented by the CIF file [CIF]
data_CaMnO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.251
_cell_length_b   4.690
_cell_length_c   6.463
_cell_angle_alpha   90.000
_cell_angle_beta   89.990
_cell_angle_gamma   89.973
_symmetry_Int_Tables_number   1
_cell_volume   98.556
_cell_formula_units_Z   2
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  0.562  0.499  0.115  1.0
  Ca  Ca1  1  0.062  0.999  0.385  1.0
  Mn  Mn2  1  0.563  0.495  0.628  1.0
  Mn  Mn3  1  0.063  0.995  0.872  1.0
  O  O4  1  0.062  0.506  0.856  1.0
  O  O5  1  0.562  0.006  0.644  1.0
  O  O6  1  0.562  1.000  0.114  1.0
  O  O7  1  0.062  0.500  0.386  1.0
[/CIF]
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The material structure described by CaMnO2 is Caswellsilverite-like structured and crystallizes in the orthorhombic Pmn2_1 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 two equivalent Ca(1)O6 octahedra, corners with four equivalent Mn(1)O6 octahedra, edges with six equivalent Ca(1)O6 octahedra, and edges with six equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-4°. Mn(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form MnO6 octahedra that share corners with two equivalent Mn(1)O6 octahedra, corners with four equivalent Ca(1)O6 octahedra, edges with six equivalent Ca(1)O6 octahedra, and edges with six equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-5°. 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 two equivalent O(1)Ca2Mn4 octahedra, corners with four equivalent O(2)Ca4Mn2 octahedra, edges with six equivalent O(1)Ca2Mn4 octahedra, and edges with six equivalent O(2)Ca4Mn2 octahedra. The corner-sharing octahedral tilt angles range from 2-5°. 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 two equivalent O(2)Ca4Mn2 octahedra, corners with four equivalent O(1)Ca2Mn4 octahedra, edges with six equivalent O(1)Ca2Mn4 octahedra, and edges with six equivalent O(2)Ca4Mn2 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. is represented by the CIF file [CIF]
data_CaMnO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.251
_cell_length_b   4.690
_cell_length_c   6.463
_cell_angle_alpha   90.000
_cell_angle_beta   89.990
_cell_angle_gamma   89.973
_symmetry_Int_Tables_number   1
_cell_volume   98.556
_cell_formula_units_Z   2
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  0.562  0.499  0.115  1.0
  Ca  Ca1  1  0.062  0.999  0.385  1.0
  Mn  Mn2  1  0.563  0.495  0.628  1.0
  Mn  Mn3  1  0.063  0.995  0.872  1.0
  O  O4  1  0.062  0.506  0.856  1.0
  O  O5  1  0.562  0.006  0.644  1.0
  O  O6  1  0.562  1.000  0.114  1.0
  O  O7  1  0.062  0.500  0.386  1.0
[/CIF]
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