The crystal structure described by CaLaMnFeO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Pc space group. Ca(1) is bonded in a 5-coordinate geometry to one O(2), one O(3), one O(4), one O(5), and one O(6) atom. La(1) is bonded in a 12-coordinate geometry to two equivalent O(1), two equivalent O(2), two equivalent O(3), two equivalent O(4), two equivalent O(5), and two equivalent O(6) atoms. Mn(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form MnO6 octahedra that share corners with six equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 20-27°. Fe(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form FeO6 octahedra that share corners with six equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 20-27°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to two equivalent La(1), one Mn(1), and one Fe(1) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Ca(1), two equivalent La(1), one Mn(1), and one Fe(1) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Ca(1), two equivalent La(1), one Mn(1), and one Fe(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Ca(1), two equivalent La(1), one Mn(1), and one Fe(1) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one Ca(1), two equivalent La(1), one Mn(1), and one Fe(1) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Ca(1), two equivalent La(1), one Mn(1), and one Fe(1) atom. is represented by the CIF card [CIF]
data_CaLaMnFeO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.469
_cell_length_b   5.469
_cell_length_c   5.485
_cell_angle_alpha   90.422
_cell_angle_beta   119.502
_cell_angle_gamma   119.915
_symmetry_Int_Tables_number   1
_cell_volume   116.597
_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  0.238  0.999  0.738  1.0
  Fe  Fe1  1  0.750  0.751  0.000  1.0
  La  La2  1  0.257  0.500  0.257  1.0
  Mn  Mn3  1  0.750  0.250  0.500  1.0
  O  O4  1  0.825  0.496  0.821  1.0
  O  O5  1  0.259  0.044  0.301  1.0
  O  O6  1  0.242  0.451  0.705  1.0
  O  O7  1  0.757  0.543  0.301  1.0
  O  O8  1  0.755  0.963  0.705  1.0
  O  O9  1  0.667  0.005  0.172  1.0
[/CIF]
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The crystal structure described by CaLaMnFeO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Pc space group. Ca(1) is bonded in a 5-coordinate geometry to one O(2), one O(3), one O(4), one O(5), and one O(6) atom. La(1) is bonded in a 12-coordinate geometry to two equivalent O(1), two equivalent O(2), two equivalent O(3), two equivalent O(4), two equivalent O(5), and two equivalent O(6) atoms. Mn(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form MnO6 octahedra that share corners with six equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 20-27°. Fe(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form FeO6 octahedra that share corners with six equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 20-27°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to two equivalent La(1), one Mn(1), and one Fe(1) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Ca(1), two equivalent La(1), one Mn(1), and one Fe(1) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Ca(1), two equivalent La(1), one Mn(1), and one Fe(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Ca(1), two equivalent La(1), one Mn(1), and one Fe(1) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one Ca(1), two equivalent La(1), one Mn(1), and one Fe(1) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Ca(1), two equivalent La(1), one Mn(1), and one Fe(1) atom. is represented by the CIF card [CIF]
data_CaLaMnFeO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.469
_cell_length_b   5.469
_cell_length_c   5.485
_cell_angle_alpha   90.422
_cell_angle_beta   119.502
_cell_angle_gamma   119.915
_symmetry_Int_Tables_number   1
_cell_volume   116.597
_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  0.238  0.999  0.738  1.0
  Fe  Fe1  1  0.750  0.751  0.000  1.0
  La  La2  1  0.257  0.500  0.257  1.0
  Mn  Mn3  1  0.750  0.250  0.500  1.0
  O  O4  1  0.825  0.496  0.821  1.0
  O  O5  1  0.259  0.044  0.301  1.0
  O  O6  1  0.242  0.451  0.705  1.0
  O  O7  1  0.757  0.543  0.301  1.0
  O  O8  1  0.755  0.963  0.705  1.0
  O  O9  1  0.667  0.005  0.172  1.0
[/CIF]
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