The material described by MgFe2(BiO3)2 crystallizes in the triclinic P1 space group. Mg(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 MgO6 octahedra that share corners with three equivalent Fe(2)O6 octahedra, corners with three equivalent Bi(1)O6 octahedra, edges with three equivalent Bi(2)O6 octahedra,  a faceface with one Fe(2)O6 octahedra, and  a faceface with one Bi(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 43-47°. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a trigonal planar geometry to one O(1), one O(2), and one O(3) atom. In the second Fe site, Fe(2) 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 three equivalent Mg(1)O6 octahedra, corners with three equivalent Bi(2)O6 octahedra, edges with three equivalent Bi(1)O6 octahedra,  a faceface with one Mg(1)O6 octahedra, and  a faceface with one Bi(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 43-49°. There are two inequivalent Bi sites. In the first Bi site, Bi(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 distorted BiO6 octahedra that share corners with three equivalent Mg(1)O6 octahedra, corners with six equivalent Bi(2)O6 octahedra, edges with three equivalent Fe(2)O6 octahedra, and  a faceface with one Mg(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 37-66°. In the second Bi site, Bi(2) 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 distorted BiO6 octahedra that share corners with three equivalent Fe(2)O6 octahedra, corners with six equivalent Bi(1)O6 octahedra, edges with three equivalent Mg(1)O6 octahedra, and  a faceface with one Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 37-66°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to one Mg(1), one Fe(1), one Fe(2), one Bi(1), and one Bi(2) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Mg(1), one Fe(1), one Fe(2), one Bi(1), and one Bi(2) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Mg(1), one Fe(1), one Fe(2), one Bi(1), and one Bi(2) atom. In the fourth O site, O(4) is bonded to one Mg(1), one Fe(2), one Bi(1), and one Bi(2) atom to form a mixture of distorted corner and edge-sharing OMgFeBi2 trigonal pyramids. In the fifth O site, O(5) is bonded to one Mg(1), one Fe(2), one Bi(1), and one Bi(2) atom to form a mixture of distorted corner and edge-sharing OMgFeBi2 trigonal pyramids. In the sixth O site, O(6) is bonded to one Mg(1), one Fe(2), one Bi(1), and one Bi(2) atom to form a mixture of distorted corner and edge-sharing OMgFeBi2 trigonal pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_MgFe2(BiO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.684
_cell_length_b   5.650
_cell_length_c   6.456
_cell_angle_alpha   64.125
_cell_angle_beta   62.553
_cell_angle_gamma   59.976
_symmetry_Int_Tables_number   1
_cell_volume   153.472
_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
  Mg  Mg0  1  0.622  0.649  0.082  1.0
  Fe  Fe1  1  0.210  0.237  0.315  1.0
  Fe  Fe2  1  0.807  0.809  0.563  1.0
  Bi  Bi3  1  0.445  0.455  0.642  1.0
  Bi  Bi4  1  0.976  0.003  0.012  1.0
  O  O5  1  0.858  0.244  0.316  1.0
  O  O6  1  0.203  0.584  0.332  1.0
  O  O7  1  0.558  0.887  0.306  1.0
  O  O8  1  0.438  0.012  0.815  1.0
  O  O9  1  0.996  0.721  0.833  1.0
  O  O10  1  0.698  0.438  0.841  1.0
[/CIF]
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The material described by MgFe2(BiO3)2 crystallizes in the triclinic P1 space group. Mg(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 MgO6 octahedra that share corners with three equivalent Fe(2)O6 octahedra, corners with three equivalent Bi(1)O6 octahedra, edges with three equivalent Bi(2)O6 octahedra,  a faceface with one Fe(2)O6 octahedra, and  a faceface with one Bi(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 43-47°. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a trigonal planar geometry to one O(1), one O(2), and one O(3) atom. In the second Fe site, Fe(2) 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 three equivalent Mg(1)O6 octahedra, corners with three equivalent Bi(2)O6 octahedra, edges with three equivalent Bi(1)O6 octahedra,  a faceface with one Mg(1)O6 octahedra, and  a faceface with one Bi(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 43-49°. There are two inequivalent Bi sites. In the first Bi site, Bi(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 distorted BiO6 octahedra that share corners with three equivalent Mg(1)O6 octahedra, corners with six equivalent Bi(2)O6 octahedra, edges with three equivalent Fe(2)O6 octahedra, and  a faceface with one Mg(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 37-66°. In the second Bi site, Bi(2) 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 distorted BiO6 octahedra that share corners with three equivalent Fe(2)O6 octahedra, corners with six equivalent Bi(1)O6 octahedra, edges with three equivalent Mg(1)O6 octahedra, and  a faceface with one Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 37-66°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to one Mg(1), one Fe(1), one Fe(2), one Bi(1), and one Bi(2) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Mg(1), one Fe(1), one Fe(2), one Bi(1), and one Bi(2) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Mg(1), one Fe(1), one Fe(2), one Bi(1), and one Bi(2) atom. In the fourth O site, O(4) is bonded to one Mg(1), one Fe(2), one Bi(1), and one Bi(2) atom to form a mixture of distorted corner and edge-sharing OMgFeBi2 trigonal pyramids. In the fifth O site, O(5) is bonded to one Mg(1), one Fe(2), one Bi(1), and one Bi(2) atom to form a mixture of distorted corner and edge-sharing OMgFeBi2 trigonal pyramids. In the sixth O site, O(6) is bonded to one Mg(1), one Fe(2), one Bi(1), and one Bi(2) atom to form a mixture of distorted corner and edge-sharing OMgFeBi2 trigonal pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_MgFe2(BiO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.684
_cell_length_b   5.650
_cell_length_c   6.456
_cell_angle_alpha   64.125
_cell_angle_beta   62.553
_cell_angle_gamma   59.976
_symmetry_Int_Tables_number   1
_cell_volume   153.472
_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
  Mg  Mg0  1  0.622  0.649  0.082  1.0
  Fe  Fe1  1  0.210  0.237  0.315  1.0
  Fe  Fe2  1  0.807  0.809  0.563  1.0
  Bi  Bi3  1  0.445  0.455  0.642  1.0
  Bi  Bi4  1  0.976  0.003  0.012  1.0
  O  O5  1  0.858  0.244  0.316  1.0
  O  O6  1  0.203  0.584  0.332  1.0
  O  O7  1  0.558  0.887  0.306  1.0
  O  O8  1  0.438  0.012  0.815  1.0
  O  O9  1  0.996  0.721  0.833  1.0
  O  O10  1  0.698  0.438  0.841  1.0
[/CIF]
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