The crystal structure described by Ca2FeMnO5 crystallizes in the orthorhombic Pnma space group. Ca(1) is bonded in a 8-coordinate geometry to one O(3), three equivalent O(2), and four equivalent O(1) atoms. Mn(1) is bonded to two equivalent O(2) and four equivalent O(1) 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 are 15°. Fe(1) is bonded to two equivalent O(2) and two equivalent O(3) 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 are 41°. There are three inequivalent O sites. In the first O site, O(3) is bonded to two equivalent Ca(1) and two equivalent Fe(1) atoms to form distorted corner-sharing OCa2Fe2 tetrahedra. In the second O site, O(1) is bonded in a 6-coordinate geometry to four equivalent Ca(1) and two equivalent Mn(1) atoms. In the third O site, O(2) is bonded in a 4-coordinate geometry to three equivalent Ca(1), one Mn(1), and one Fe(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ca2MnFeO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.437
_cell_length_b   5.647
_cell_length_c   15.147
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   465.105
_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  0.020  0.527  0.109  1.0
  Ca  Ca1  1  0.520  0.973  0.391  1.0
  Ca  Ca2  1  0.480  0.027  0.891  1.0
  Ca  Ca3  1  0.980  0.473  0.609  1.0
  Ca  Ca4  1  0.980  0.473  0.891  1.0
  Ca  Ca5  1  0.480  0.027  0.609  1.0
  Ca  Ca6  1  0.520  0.973  0.109  1.0
  Ca  Ca7  1  0.020  0.527  0.391  1.0
  Mn  Mn8  1  0.000  0.000  0.000  1.0
  Mn  Mn9  1  0.500  0.500  0.500  1.0
  Mn  Mn10  1  0.500  0.500  0.000  1.0
  Mn  Mn11  1  0.000  0.000  0.500  1.0
  Fe  Fe12  1  0.052  0.067  0.250  1.0
  Fe  Fe13  1  0.552  0.433  0.250  1.0
  Fe  Fe14  1  0.448  0.567  0.750  1.0
  Fe  Fe15  1  0.948  0.933  0.750  1.0
  O  O16  1  0.743  0.764  0.984  1.0
  O  O17  1  0.243  0.736  0.516  1.0
  O  O18  1  0.757  0.264  0.016  1.0
  O  O19  1  0.257  0.236  0.484  1.0
  O  O20  1  0.257  0.236  0.016  1.0
  O  O21  1  0.757  0.264  0.484  1.0
  O  O22  1  0.243  0.736  0.984  1.0
  O  O23  1  0.743  0.764  0.516  1.0
  O  O24  1  0.968  0.925  0.143  1.0
  O  O25  1  0.468  0.575  0.357  1.0
  O  O26  1  0.532  0.425  0.857  1.0
  O  O27  1  0.032  0.075  0.643  1.0
  O  O28  1  0.032  0.075  0.857  1.0
  O  O29  1  0.532  0.425  0.643  1.0
  O  O30  1  0.468  0.575  0.143  1.0
  O  O31  1  0.968  0.925  0.357  1.0
  O  O32  1  0.910  0.383  0.250  1.0
  O  O33  1  0.410  0.117  0.250  1.0
  O  O34  1  0.590  0.883  0.750  1.0
  O  O35  1  0.090  0.617  0.750  1.0
[/CIF]
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The crystal structure described by Ca2FeMnO5 crystallizes in the orthorhombic Pnma space group. Ca(1) is bonded in a 8-coordinate geometry to one O(3), three equivalent O(2), and four equivalent O(1) atoms. Mn(1) is bonded to two equivalent O(2) and four equivalent O(1) 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 are 15°. Fe(1) is bonded to two equivalent O(2) and two equivalent O(3) 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 are 41°. There are three inequivalent O sites. In the first O site, O(3) is bonded to two equivalent Ca(1) and two equivalent Fe(1) atoms to form distorted corner-sharing OCa2Fe2 tetrahedra. In the second O site, O(1) is bonded in a 6-coordinate geometry to four equivalent Ca(1) and two equivalent Mn(1) atoms. In the third O site, O(2) is bonded in a 4-coordinate geometry to three equivalent Ca(1), one Mn(1), and one Fe(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ca2MnFeO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.437
_cell_length_b   5.647
_cell_length_c   15.147
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   465.105
_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  0.020  0.527  0.109  1.0
  Ca  Ca1  1  0.520  0.973  0.391  1.0
  Ca  Ca2  1  0.480  0.027  0.891  1.0
  Ca  Ca3  1  0.980  0.473  0.609  1.0
  Ca  Ca4  1  0.980  0.473  0.891  1.0
  Ca  Ca5  1  0.480  0.027  0.609  1.0
  Ca  Ca6  1  0.520  0.973  0.109  1.0
  Ca  Ca7  1  0.020  0.527  0.391  1.0
  Mn  Mn8  1  0.000  0.000  0.000  1.0
  Mn  Mn9  1  0.500  0.500  0.500  1.0
  Mn  Mn10  1  0.500  0.500  0.000  1.0
  Mn  Mn11  1  0.000  0.000  0.500  1.0
  Fe  Fe12  1  0.052  0.067  0.250  1.0
  Fe  Fe13  1  0.552  0.433  0.250  1.0
  Fe  Fe14  1  0.448  0.567  0.750  1.0
  Fe  Fe15  1  0.948  0.933  0.750  1.0
  O  O16  1  0.743  0.764  0.984  1.0
  O  O17  1  0.243  0.736  0.516  1.0
  O  O18  1  0.757  0.264  0.016  1.0
  O  O19  1  0.257  0.236  0.484  1.0
  O  O20  1  0.257  0.236  0.016  1.0
  O  O21  1  0.757  0.264  0.484  1.0
  O  O22  1  0.243  0.736  0.984  1.0
  O  O23  1  0.743  0.764  0.516  1.0
  O  O24  1  0.968  0.925  0.143  1.0
  O  O25  1  0.468  0.575  0.357  1.0
  O  O26  1  0.532  0.425  0.857  1.0
  O  O27  1  0.032  0.075  0.643  1.0
  O  O28  1  0.032  0.075  0.857  1.0
  O  O29  1  0.532  0.425  0.643  1.0
  O  O30  1  0.468  0.575  0.143  1.0
  O  O31  1  0.968  0.925  0.357  1.0
  O  O32  1  0.910  0.383  0.250  1.0
  O  O33  1  0.410  0.117  0.250  1.0
  O  O34  1  0.590  0.883  0.750  1.0
  O  O35  1  0.090  0.617  0.750  1.0
[/CIF]
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