The compound described by CaMnFeBiO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Pc space group. Ca(1) is bonded in a 8-coordinate geometry to one O(2), one O(3), one O(5), one O(6), two equivalent O(1), and two equivalent O(4) 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 26-28°. 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 26-28°. Bi(1) is bonded in a 8-coordinate geometry to one O(1), one O(4), one O(5), one O(6), two equivalent O(2), and two equivalent O(3) atoms. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to two equivalent Ca(1), one Mn(1), one Fe(1), and one Bi(1) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Ca(1), one Mn(1), one Fe(1), and two equivalent Bi(1) atoms. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Ca(1), one Mn(1), one Fe(1), and two equivalent Bi(1) atoms. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to two equivalent Ca(1), one Mn(1), one Fe(1), and one Bi(1) atom. In the fifth O site, O(5) is bonded in a distorted tetrahedral geometry to one Ca(1), one Mn(1), one Fe(1), and one Bi(1) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Ca(1), one Mn(1), one Fe(1), and one Bi(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_CaMnFeBiO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.426
_cell_length_b   5.544
_cell_length_c   7.732
_cell_angle_alpha   90.000
_cell_angle_beta   90.029
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   232.582
_cell_formula_units_Z   2
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  0.509  0.546  0.250  1.0
  Ca  Ca1  1  0.009  0.954  0.750  1.0
  Mn  Mn2  1  1.000  0.501  0.499  1.0
  Mn  Mn3  1  0.500  0.999  0.999  1.0
  Fe  Fe4  1  0.000  0.503  0.001  1.0
  Fe  Fe5  1  0.500  0.997  0.501  1.0
  Bi  Bi6  1  0.993  0.049  0.249  1.0
  Bi  Bi7  1  0.493  0.451  0.749  1.0
  O  O8  1  0.790  0.798  0.041  1.0
  O  O9  1  0.710  0.298  0.460  1.0
  O  O10  1  0.200  0.212  0.542  1.0
  O  O11  1  0.300  0.711  0.958  1.0
  O  O12  1  0.210  0.202  0.960  1.0
  O  O13  1  0.290  0.702  0.541  1.0
  O  O14  1  0.800  0.789  0.458  1.0
  O  O15  1  0.700  0.288  0.042  1.0
  O  O16  1  0.419  0.977  0.245  1.0
  O  O17  1  0.079  0.479  0.255  1.0
  O  O18  1  0.579  0.021  0.755  1.0
  O  O19  1  0.919  0.523  0.745  1.0
[/CIF]
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The compound described by CaMnFeBiO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Pc space group. Ca(1) is bonded in a 8-coordinate geometry to one O(2), one O(3), one O(5), one O(6), two equivalent O(1), and two equivalent O(4) 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 26-28°. 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 26-28°. Bi(1) is bonded in a 8-coordinate geometry to one O(1), one O(4), one O(5), one O(6), two equivalent O(2), and two equivalent O(3) atoms. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to two equivalent Ca(1), one Mn(1), one Fe(1), and one Bi(1) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Ca(1), one Mn(1), one Fe(1), and two equivalent Bi(1) atoms. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Ca(1), one Mn(1), one Fe(1), and two equivalent Bi(1) atoms. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to two equivalent Ca(1), one Mn(1), one Fe(1), and one Bi(1) atom. In the fifth O site, O(5) is bonded in a distorted tetrahedral geometry to one Ca(1), one Mn(1), one Fe(1), and one Bi(1) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Ca(1), one Mn(1), one Fe(1), and one Bi(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_CaMnFeBiO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.426
_cell_length_b   5.544
_cell_length_c   7.732
_cell_angle_alpha   90.000
_cell_angle_beta   90.029
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   232.582
_cell_formula_units_Z   2
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  0.509  0.546  0.250  1.0
  Ca  Ca1  1  0.009  0.954  0.750  1.0
  Mn  Mn2  1  1.000  0.501  0.499  1.0
  Mn  Mn3  1  0.500  0.999  0.999  1.0
  Fe  Fe4  1  0.000  0.503  0.001  1.0
  Fe  Fe5  1  0.500  0.997  0.501  1.0
  Bi  Bi6  1  0.993  0.049  0.249  1.0
  Bi  Bi7  1  0.493  0.451  0.749  1.0
  O  O8  1  0.790  0.798  0.041  1.0
  O  O9  1  0.710  0.298  0.460  1.0
  O  O10  1  0.200  0.212  0.542  1.0
  O  O11  1  0.300  0.711  0.958  1.0
  O  O12  1  0.210  0.202  0.960  1.0
  O  O13  1  0.290  0.702  0.541  1.0
  O  O14  1  0.800  0.789  0.458  1.0
  O  O15  1  0.700  0.288  0.042  1.0
  O  O16  1  0.419  0.977  0.245  1.0
  O  O17  1  0.079  0.479  0.255  1.0
  O  O18  1  0.579  0.021  0.755  1.0
  O  O19  1  0.919  0.523  0.745  1.0
[/CIF]
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