The material structure described by CaMnFeO5 crystallizes in the orthorhombic P2_12_12_1 space group. Ca(1) is bonded in a 8-coordinate geometry to one O(4), one O(5), two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms. Mn(1) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms to form MnO6 octahedra that share corners with four equivalent Mn(1)O6 octahedra and corners with two equivalent Fe(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 14-17°. Fe(1) is bonded to one O(3), one O(4), and two equivalent O(5) atoms to form FeO4 tetrahedra that share corners with two equivalent Mn(1)O6 octahedra and corners with two equivalent Fe(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 36-43°. There are five inequivalent O sites. In the first O site, O(1) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ca(1) and two equivalent Mn(1) atoms. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ca(1) and two equivalent Mn(1) atoms. In the third O site, O(3) is bonded in a 2-coordinate geometry to two equivalent Ca(1), one Mn(1), and one Fe(1) atom. In the fourth O site, O(4) is bonded in a distorted T-shaped geometry to one Ca(1), one Mn(1), and one Fe(1) atom. In the fifth O site, O(5) is bonded in a trigonal non-coplanar geometry to one Ca(1) and two equivalent Fe(1) atoms. is represented by the CIF file [CIF]
data_CaMnFeO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.416
_cell_length_b   5.661
_cell_length_c   13.998
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   429.133
_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  0.744  0.960  0.847  1.0
  Ca  Ca1  1  0.244  0.540  0.153  1.0
  Ca  Ca2  1  0.256  0.460  0.653  1.0
  Ca  Ca3  1  0.756  0.040  0.347  1.0
  Mn  Mn4  1  0.749  0.478  0.754  1.0
  Mn  Mn5  1  0.249  0.022  0.246  1.0
  Mn  Mn6  1  0.251  0.978  0.746  1.0
  Mn  Mn7  1  0.751  0.522  0.254  1.0
  Fe  Fe8  1  0.804  0.582  0.502  1.0
  Fe  Fe9  1  0.304  0.918  0.498  1.0
  Fe  Fe10  1  0.196  0.082  0.998  1.0
  Fe  Fe11  1  0.696  0.418  0.002  1.0
  O  O12  1  0.496  0.246  0.770  1.0
  O  O13  1  0.996  0.254  0.230  1.0
  O  O14  1  0.504  0.746  0.730  1.0
  O  O15  1  0.004  0.754  0.270  1.0
  O  O16  1  0.997  0.745  0.734  1.0
  O  O17  1  0.497  0.755  0.266  1.0
  O  O18  1  0.003  0.245  0.766  1.0
  O  O19  1  0.503  0.255  0.234  1.0
  O  O20  1  0.724  0.443  0.616  1.0
  O  O21  1  0.224  0.057  0.384  1.0
  O  O22  1  0.276  0.943  0.884  1.0
  O  O23  1  0.776  0.557  0.116  1.0
  O  O24  1  0.761  0.563  0.887  1.0
  O  O25  1  0.261  0.937  0.113  1.0
  O  O26  1  0.239  0.063  0.613  1.0
  O  O27  1  0.739  0.437  0.387  1.0
  O  O28  1  0.646  0.873  0.490  1.0
  O  O29  1  0.146  0.627  0.510  1.0
  O  O30  1  0.354  0.373  0.010  1.0
  O  O31  1  0.854  0.127  0.990  1.0
[/CIF]
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The material structure described by CaMnFeO5 crystallizes in the orthorhombic P2_12_12_1 space group. Ca(1) is bonded in a 8-coordinate geometry to one O(4), one O(5), two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms. Mn(1) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms to form MnO6 octahedra that share corners with four equivalent Mn(1)O6 octahedra and corners with two equivalent Fe(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 14-17°. Fe(1) is bonded to one O(3), one O(4), and two equivalent O(5) atoms to form FeO4 tetrahedra that share corners with two equivalent Mn(1)O6 octahedra and corners with two equivalent Fe(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 36-43°. There are five inequivalent O sites. In the first O site, O(1) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ca(1) and two equivalent Mn(1) atoms. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ca(1) and two equivalent Mn(1) atoms. In the third O site, O(3) is bonded in a 2-coordinate geometry to two equivalent Ca(1), one Mn(1), and one Fe(1) atom. In the fourth O site, O(4) is bonded in a distorted T-shaped geometry to one Ca(1), one Mn(1), and one Fe(1) atom. In the fifth O site, O(5) is bonded in a trigonal non-coplanar geometry to one Ca(1) and two equivalent Fe(1) atoms. is represented by the CIF file [CIF]
data_CaMnFeO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.416
_cell_length_b   5.661
_cell_length_c   13.998
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   429.133
_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  0.744  0.960  0.847  1.0
  Ca  Ca1  1  0.244  0.540  0.153  1.0
  Ca  Ca2  1  0.256  0.460  0.653  1.0
  Ca  Ca3  1  0.756  0.040  0.347  1.0
  Mn  Mn4  1  0.749  0.478  0.754  1.0
  Mn  Mn5  1  0.249  0.022  0.246  1.0
  Mn  Mn6  1  0.251  0.978  0.746  1.0
  Mn  Mn7  1  0.751  0.522  0.254  1.0
  Fe  Fe8  1  0.804  0.582  0.502  1.0
  Fe  Fe9  1  0.304  0.918  0.498  1.0
  Fe  Fe10  1  0.196  0.082  0.998  1.0
  Fe  Fe11  1  0.696  0.418  0.002  1.0
  O  O12  1  0.496  0.246  0.770  1.0
  O  O13  1  0.996  0.254  0.230  1.0
  O  O14  1  0.504  0.746  0.730  1.0
  O  O15  1  0.004  0.754  0.270  1.0
  O  O16  1  0.997  0.745  0.734  1.0
  O  O17  1  0.497  0.755  0.266  1.0
  O  O18  1  0.003  0.245  0.766  1.0
  O  O19  1  0.503  0.255  0.234  1.0
  O  O20  1  0.724  0.443  0.616  1.0
  O  O21  1  0.224  0.057  0.384  1.0
  O  O22  1  0.276  0.943  0.884  1.0
  O  O23  1  0.776  0.557  0.116  1.0
  O  O24  1  0.761  0.563  0.887  1.0
  O  O25  1  0.261  0.937  0.113  1.0
  O  O26  1  0.239  0.063  0.613  1.0
  O  O27  1  0.739  0.437  0.387  1.0
  O  O28  1  0.646  0.873  0.490  1.0
  O  O29  1  0.146  0.627  0.510  1.0
  O  O30  1  0.354  0.373  0.010  1.0
  O  O31  1  0.854  0.127  0.990  1.0
[/CIF]
.