The structure described by CaMnO2 crystallizes in the triclinic P-1 space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded to one O(4), two equivalent O(3), and three equivalent O(1) atoms to form distorted CaO6 octahedra that share corners with two equivalent Mn(1)O4 trigonal pyramids, edges with four equivalent Ca(1)O6 octahedra, and edges with three equivalent Mn(1)O4 trigonal pyramids. In the second Ca site, Ca(2) is bonded in a 5-coordinate geometry to one O(4), two equivalent O(2), and two equivalent O(3) atoms. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(2), one O(3), and two equivalent O(1) atoms to form MnO4 trigonal pyramids that share corners with two equivalent Ca(1)O6 octahedra, corners with two equivalent Mn(1)O4 trigonal pyramids, and edges with three equivalent Ca(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 11-12°. In the second Mn site, Mn(2) is bonded in a distorted rectangular see-saw-like geometry to one O(1), one O(2), and two equivalent O(4) atoms. There are four inequivalent O sites. In the first O site, O(1) is bonded to three equivalent Ca(1), one Mn(2), and two equivalent Mn(1) atoms to form distorted OCa3Mn3 octahedra that share corners with two equivalent O(3)Ca4Mn square pyramids,  a cornercorner with one O(4)Ca2Mn2 tetrahedra, edges with four equivalent O(1)Ca3Mn3 octahedra, edges with three equivalent O(3)Ca4Mn square pyramids, and edges with two equivalent O(4)Ca2Mn2 tetrahedra. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to two equivalent Ca(2), one Mn(1), and one Mn(2) atom. In the third O site, O(3) is bonded to two equivalent Ca(1), two equivalent Ca(2), and one Mn(1) atom to form OCa4Mn square pyramids that share corners with two equivalent O(1)Ca3Mn3 octahedra, corners with four equivalent O(4)Ca2Mn2 tetrahedra, edges with three equivalent O(1)Ca3Mn3 octahedra, and edges with two equivalent O(3)Ca4Mn square pyramids. The corner-sharing octahedral tilt angles are 13°. In the fourth O site, O(4) is bonded to one Ca(1), one Ca(2), and two equivalent Mn(2) atoms to form OCa2Mn2 tetrahedra that share  a cornercorner with one O(1)Ca3Mn3 octahedra, corners with four equivalent O(3)Ca4Mn square pyramids, corners with two equivalent O(4)Ca2Mn2 tetrahedra, and edges with two equivalent O(1)Ca3Mn3 octahedra. The corner-sharing octahedral tilt angles are 10°. is represented by the CIF file [CIF]
data_CaMnO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.334
_cell_length_b   8.597
_cell_length_c   8.795
_cell_angle_alpha   81.959
_cell_angle_beta   86.905
_cell_angle_gamma   82.644
_symmetry_Int_Tables_number   1
_cell_volume   247.414
_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  0.194  0.198  0.949  1.0
  Ca  Ca1  1  0.806  0.802  0.051  1.0
  Ca  Ca2  1  0.080  0.378  0.265  1.0
  Ca  Ca3  1  0.920  0.622  0.735  1.0
  Mn  Mn4  1  0.322  0.927  0.728  1.0
  Mn  Mn5  1  0.714  0.268  0.633  1.0
  Mn  Mn6  1  0.286  0.732  0.367  1.0
  Mn  Mn7  1  0.678  0.073  0.272  1.0
  O  O8  1  0.232  0.950  0.191  1.0
  O  O9  1  0.391  0.761  0.581  1.0
  O  O10  1  0.609  0.239  0.419  1.0
  O  O11  1  0.768  0.050  0.809  1.0
  O  O12  1  0.354  0.726  0.899  1.0
  O  O13  1  0.162  0.368  0.724  1.0
  O  O14  1  0.646  0.274  0.101  1.0
  O  O15  1  0.838  0.632  0.276  1.0
[/CIF]
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The structure described by CaMnO2 crystallizes in the triclinic P-1 space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded to one O(4), two equivalent O(3), and three equivalent O(1) atoms to form distorted CaO6 octahedra that share corners with two equivalent Mn(1)O4 trigonal pyramids, edges with four equivalent Ca(1)O6 octahedra, and edges with three equivalent Mn(1)O4 trigonal pyramids. In the second Ca site, Ca(2) is bonded in a 5-coordinate geometry to one O(4), two equivalent O(2), and two equivalent O(3) atoms. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(2), one O(3), and two equivalent O(1) atoms to form MnO4 trigonal pyramids that share corners with two equivalent Ca(1)O6 octahedra, corners with two equivalent Mn(1)O4 trigonal pyramids, and edges with three equivalent Ca(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 11-12°. In the second Mn site, Mn(2) is bonded in a distorted rectangular see-saw-like geometry to one O(1), one O(2), and two equivalent O(4) atoms. There are four inequivalent O sites. In the first O site, O(1) is bonded to three equivalent Ca(1), one Mn(2), and two equivalent Mn(1) atoms to form distorted OCa3Mn3 octahedra that share corners with two equivalent O(3)Ca4Mn square pyramids,  a cornercorner with one O(4)Ca2Mn2 tetrahedra, edges with four equivalent O(1)Ca3Mn3 octahedra, edges with three equivalent O(3)Ca4Mn square pyramids, and edges with two equivalent O(4)Ca2Mn2 tetrahedra. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to two equivalent Ca(2), one Mn(1), and one Mn(2) atom. In the third O site, O(3) is bonded to two equivalent Ca(1), two equivalent Ca(2), and one Mn(1) atom to form OCa4Mn square pyramids that share corners with two equivalent O(1)Ca3Mn3 octahedra, corners with four equivalent O(4)Ca2Mn2 tetrahedra, edges with three equivalent O(1)Ca3Mn3 octahedra, and edges with two equivalent O(3)Ca4Mn square pyramids. The corner-sharing octahedral tilt angles are 13°. In the fourth O site, O(4) is bonded to one Ca(1), one Ca(2), and two equivalent Mn(2) atoms to form OCa2Mn2 tetrahedra that share  a cornercorner with one O(1)Ca3Mn3 octahedra, corners with four equivalent O(3)Ca4Mn square pyramids, corners with two equivalent O(4)Ca2Mn2 tetrahedra, and edges with two equivalent O(1)Ca3Mn3 octahedra. The corner-sharing octahedral tilt angles are 10°. is represented by the CIF file [CIF]
data_CaMnO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.334
_cell_length_b   8.597
_cell_length_c   8.795
_cell_angle_alpha   81.959
_cell_angle_beta   86.905
_cell_angle_gamma   82.644
_symmetry_Int_Tables_number   1
_cell_volume   247.414
_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  0.194  0.198  0.949  1.0
  Ca  Ca1  1  0.806  0.802  0.051  1.0
  Ca  Ca2  1  0.080  0.378  0.265  1.0
  Ca  Ca3  1  0.920  0.622  0.735  1.0
  Mn  Mn4  1  0.322  0.927  0.728  1.0
  Mn  Mn5  1  0.714  0.268  0.633  1.0
  Mn  Mn6  1  0.286  0.732  0.367  1.0
  Mn  Mn7  1  0.678  0.073  0.272  1.0
  O  O8  1  0.232  0.950  0.191  1.0
  O  O9  1  0.391  0.761  0.581  1.0
  O  O10  1  0.609  0.239  0.419  1.0
  O  O11  1  0.768  0.050  0.809  1.0
  O  O12  1  0.354  0.726  0.899  1.0
  O  O13  1  0.162  0.368  0.724  1.0
  O  O14  1  0.646  0.274  0.101  1.0
  O  O15  1  0.838  0.632  0.276  1.0
[/CIF]
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