The material structure described by Ca2MnO4 is (La,Ba)CuO4 structured and crystallizes in the tetragonal I4/mmm space group. Ca(1) is bonded in a 9-coordinate geometry to four equivalent O(2) and five equivalent O(1) 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 octahedra are not tilted. There are two inequivalent O sites. In the first O site, O(2) is bonded to four equivalent Ca(1) and two equivalent Mn(1) atoms to form distorted OCa4Mn2 octahedra that share corners with two equivalent O(2)Ca4Mn2 octahedra, corners with twelve equivalent O(1)Ca5Mn octahedra, edges with two equivalent O(2)Ca4Mn2 octahedra, faces with four equivalent O(2)Ca4Mn2 octahedra, and faces with four equivalent O(1)Ca5Mn octahedra. The corner-sharing octahedral tilt angles range from 0-55°. In the second O site, O(1) is bonded to five equivalent Ca(1) and one Mn(1) atom to form distorted OCa5Mn octahedra that share corners with five equivalent O(1)Ca5Mn octahedra, corners with twelve equivalent O(2)Ca4Mn2 octahedra, edges with eight equivalent O(1)Ca5Mn octahedra, and faces with four equivalent O(2)Ca4Mn2 octahedra. The corner-sharing octahedral tilt angles range from 0-55°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ca2MnO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.751
_cell_length_b   3.751
_cell_length_c   6.515
_cell_angle_alpha   106.729
_cell_angle_beta   106.729
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   83.715
_cell_formula_units_Z   1
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  0.645  0.645  0.791  1.0
  Ca  Ca1  1  0.355  0.355  0.209  1.0
  Mn  Mn2  1  1.000  0.000  0.500  1.0
  O  O3  1  0.836  0.836  0.172  1.0
  O  O4  1  0.164  0.164  0.828  1.0
  O  O5  1  0.000  0.500  0.500  1.0
  O  O6  1  0.500  0.000  0.500  1.0
[/CIF]
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The material structure described by Ca2MnO4 is (La,Ba)CuO4 structured and crystallizes in the tetragonal I4/mmm space group. Ca(1) is bonded in a 9-coordinate geometry to four equivalent O(2) and five equivalent O(1) 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 octahedra are not tilted. There are two inequivalent O sites. In the first O site, O(2) is bonded to four equivalent Ca(1) and two equivalent Mn(1) atoms to form distorted OCa4Mn2 octahedra that share corners with two equivalent O(2)Ca4Mn2 octahedra, corners with twelve equivalent O(1)Ca5Mn octahedra, edges with two equivalent O(2)Ca4Mn2 octahedra, faces with four equivalent O(2)Ca4Mn2 octahedra, and faces with four equivalent O(1)Ca5Mn octahedra. The corner-sharing octahedral tilt angles range from 0-55°. In the second O site, O(1) is bonded to five equivalent Ca(1) and one Mn(1) atom to form distorted OCa5Mn octahedra that share corners with five equivalent O(1)Ca5Mn octahedra, corners with twelve equivalent O(2)Ca4Mn2 octahedra, edges with eight equivalent O(1)Ca5Mn octahedra, and faces with four equivalent O(2)Ca4Mn2 octahedra. The corner-sharing octahedral tilt angles range from 0-55°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ca2MnO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.751
_cell_length_b   3.751
_cell_length_c   6.515
_cell_angle_alpha   106.729
_cell_angle_beta   106.729
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   83.715
_cell_formula_units_Z   1
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  0.645  0.645  0.791  1.0
  Ca  Ca1  1  0.355  0.355  0.209  1.0
  Mn  Mn2  1  1.000  0.000  0.500  1.0
  O  O3  1  0.836  0.836  0.172  1.0
  O  O4  1  0.164  0.164  0.828  1.0
  O  O5  1  0.000  0.500  0.500  1.0
  O  O6  1  0.500  0.000  0.500  1.0
[/CIF]
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