The material described by MnFe3(BiO3)4 is Ilmenite-derived structured and crystallizes in the triclinic P1 space group. Mn(1) is bonded to one O(1), one O(12), one O(3), one O(6), one O(7), and one O(9) atom to form MnO6 octahedra that share corners with three equivalent Fe(1)O6 octahedra and corners with three equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 27-31°. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(10), one O(12), one O(2), one O(3), one O(6), and one O(8) atom to form FeO6 octahedra that share corners with three equivalent Mn(1)O6 octahedra and corners with three equivalent Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 25-31°. In the second Fe site, Fe(2) is bonded to one O(1), one O(11), one O(4), one O(5), one O(7), and one O(9) atom to form FeO6 octahedra that share corners with three equivalent Mn(1)O6 octahedra and corners with three equivalent Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 26-29°. In the third Fe site, Fe(3) is bonded to one O(10), one O(11), one O(2), one O(4), one O(5), and one O(8) atom to form corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles range from 25-29°. There are four inequivalent Bi sites. In the first Bi site, Bi(1) is bonded in a 6-coordinate geometry to one O(1), one O(11), one O(3), one O(5), one O(7), and one O(9) atom. In the second Bi site, Bi(2) is bonded in a 6-coordinate geometry to one O(10), one O(12), one O(2), one O(4), one O(6), and one O(8) atom. In the third Bi site, Bi(3) is bonded in a 6-coordinate geometry to one O(11), one O(2), one O(4), one O(5), one O(8), and one O(9) atom. In the fourth Bi site, Bi(4) is bonded in a 6-coordinate geometry to one O(1), one O(10), one O(12), one O(3), one O(6), and one O(7) atom. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a distorted see-saw-like geometry to one Mn(1), one Fe(2), one Bi(1), and one Bi(4) atom. In the second O site, O(2) is bonded in a distorted see-saw-like geometry to one Fe(1), one Fe(3), one Bi(2), and one Bi(3) atom. In the third O site, O(3) is bonded in a distorted see-saw-like geometry to one Mn(1), one Fe(1), one Bi(1), and one Bi(4) atom. In the fourth O site, O(4) is bonded in a distorted see-saw-like geometry to one Fe(2), one Fe(3), one Bi(2), and one Bi(3) atom. In the fifth O site, O(5) is bonded in a distorted see-saw-like geometry to one Fe(2), one Fe(3), one Bi(1), and one Bi(3) atom. In the sixth O site, O(6) is bonded to one Mn(1), one Fe(1), one Bi(2), and one Bi(4) atom to form distorted edge-sharing OMnFeBi2 tetrahedra. In the seventh O site, O(7) is bonded in a distorted see-saw-like geometry to one Mn(1), one Fe(2), one Bi(1), and one Bi(4) atom. In the eighth O site, O(8) is bonded in a distorted see-saw-like geometry to one Fe(1), one Fe(3), one Bi(2), and one Bi(3) atom. In the ninth O site, O(9) is bonded in a distorted see-saw-like geometry to one Mn(1), one Fe(2), one Bi(1), and one Bi(3) atom. In the tenth O site, O(10) is bonded in a distorted see-saw-like geometry to one Fe(1), one Fe(3), one Bi(2), and one Bi(4) atom. In the eleventh O site, O(11) is bonded in a distorted see-saw-like geometry to one Fe(2), one Fe(3), one Bi(1), and one Bi(3) atom. In the twelfth O site, O(12) is bonded to one Mn(1), one Fe(1), one Bi(2), and one Bi(4) atom to form distorted edge-sharing OMnFeBi2 tetrahedra. is represented by the CIF file [CIF]
data_MnFe3(BiO3)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.683
_cell_length_b   5.694
_cell_length_c   9.693
_cell_angle_alpha   88.675
_cell_angle_beta   106.676
_cell_angle_gamma   119.031
_symmetry_Int_Tables_number   1
_cell_volume   260.173
_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
  Mn  Mn0  1  0.343  0.169  0.391  1.0
  Fe  Fe1  1  0.836  0.922  0.638  1.0
  Fe  Fe2  1  0.836  0.412  0.139  1.0
  Fe  Fe3  1  0.334  0.664  0.889  1.0
  Bi  Bi4  1  0.498  0.745  0.251  1.0
  Bi  Bi5  1  0.497  0.248  0.751  1.0
  Bi  Bi6  1  0.996  0.992  1.000  1.0
  Bi  Bi7  1  0.002  0.506  0.497  1.0
  O  O8  1  0.634  0.239  0.285  1.0
  O  O9  1  0.642  0.751  0.784  1.0
  O  O10  1  0.651  0.618  0.481  1.0
  O  O11  1  0.638  0.095  0.983  1.0
  O  O12  1  0.637  0.617  0.056  1.0
  O  O13  1  0.619  0.113  0.554  1.0
  O  O14  1  0.129  0.740  0.304  1.0
  O  O15  1  0.134  0.272  0.804  1.0
  O  O16  1  0.139  0.284  0.232  1.0
  O  O17  1  0.147  0.808  0.732  1.0
  O  O18  1  0.132  0.637  0.029  1.0
  O  O19  1  0.137  0.157  0.528  1.0
[/CIF]
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The material described by MnFe3(BiO3)4 is Ilmenite-derived structured and crystallizes in the triclinic P1 space group. Mn(1) is bonded to one O(1), one O(12), one O(3), one O(6), one O(7), and one O(9) atom to form MnO6 octahedra that share corners with three equivalent Fe(1)O6 octahedra and corners with three equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 27-31°. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(10), one O(12), one O(2), one O(3), one O(6), and one O(8) atom to form FeO6 octahedra that share corners with three equivalent Mn(1)O6 octahedra and corners with three equivalent Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 25-31°. In the second Fe site, Fe(2) is bonded to one O(1), one O(11), one O(4), one O(5), one O(7), and one O(9) atom to form FeO6 octahedra that share corners with three equivalent Mn(1)O6 octahedra and corners with three equivalent Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 26-29°. In the third Fe site, Fe(3) is bonded to one O(10), one O(11), one O(2), one O(4), one O(5), and one O(8) atom to form corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles range from 25-29°. There are four inequivalent Bi sites. In the first Bi site, Bi(1) is bonded in a 6-coordinate geometry to one O(1), one O(11), one O(3), one O(5), one O(7), and one O(9) atom. In the second Bi site, Bi(2) is bonded in a 6-coordinate geometry to one O(10), one O(12), one O(2), one O(4), one O(6), and one O(8) atom. In the third Bi site, Bi(3) is bonded in a 6-coordinate geometry to one O(11), one O(2), one O(4), one O(5), one O(8), and one O(9) atom. In the fourth Bi site, Bi(4) is bonded in a 6-coordinate geometry to one O(1), one O(10), one O(12), one O(3), one O(6), and one O(7) atom. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a distorted see-saw-like geometry to one Mn(1), one Fe(2), one Bi(1), and one Bi(4) atom. In the second O site, O(2) is bonded in a distorted see-saw-like geometry to one Fe(1), one Fe(3), one Bi(2), and one Bi(3) atom. In the third O site, O(3) is bonded in a distorted see-saw-like geometry to one Mn(1), one Fe(1), one Bi(1), and one Bi(4) atom. In the fourth O site, O(4) is bonded in a distorted see-saw-like geometry to one Fe(2), one Fe(3), one Bi(2), and one Bi(3) atom. In the fifth O site, O(5) is bonded in a distorted see-saw-like geometry to one Fe(2), one Fe(3), one Bi(1), and one Bi(3) atom. In the sixth O site, O(6) is bonded to one Mn(1), one Fe(1), one Bi(2), and one Bi(4) atom to form distorted edge-sharing OMnFeBi2 tetrahedra. In the seventh O site, O(7) is bonded in a distorted see-saw-like geometry to one Mn(1), one Fe(2), one Bi(1), and one Bi(4) atom. In the eighth O site, O(8) is bonded in a distorted see-saw-like geometry to one Fe(1), one Fe(3), one Bi(2), and one Bi(3) atom. In the ninth O site, O(9) is bonded in a distorted see-saw-like geometry to one Mn(1), one Fe(2), one Bi(1), and one Bi(3) atom. In the tenth O site, O(10) is bonded in a distorted see-saw-like geometry to one Fe(1), one Fe(3), one Bi(2), and one Bi(4) atom. In the eleventh O site, O(11) is bonded in a distorted see-saw-like geometry to one Fe(2), one Fe(3), one Bi(1), and one Bi(3) atom. In the twelfth O site, O(12) is bonded to one Mn(1), one Fe(1), one Bi(2), and one Bi(4) atom to form distorted edge-sharing OMnFeBi2 tetrahedra. is represented by the CIF file [CIF]
data_MnFe3(BiO3)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.683
_cell_length_b   5.694
_cell_length_c   9.693
_cell_angle_alpha   88.675
_cell_angle_beta   106.676
_cell_angle_gamma   119.031
_symmetry_Int_Tables_number   1
_cell_volume   260.173
_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
  Mn  Mn0  1  0.343  0.169  0.391  1.0
  Fe  Fe1  1  0.836  0.922  0.638  1.0
  Fe  Fe2  1  0.836  0.412  0.139  1.0
  Fe  Fe3  1  0.334  0.664  0.889  1.0
  Bi  Bi4  1  0.498  0.745  0.251  1.0
  Bi  Bi5  1  0.497  0.248  0.751  1.0
  Bi  Bi6  1  0.996  0.992  1.000  1.0
  Bi  Bi7  1  0.002  0.506  0.497  1.0
  O  O8  1  0.634  0.239  0.285  1.0
  O  O9  1  0.642  0.751  0.784  1.0
  O  O10  1  0.651  0.618  0.481  1.0
  O  O11  1  0.638  0.095  0.983  1.0
  O  O12  1  0.637  0.617  0.056  1.0
  O  O13  1  0.619  0.113  0.554  1.0
  O  O14  1  0.129  0.740  0.304  1.0
  O  O15  1  0.134  0.272  0.804  1.0
  O  O16  1  0.139  0.284  0.232  1.0
  O  O17  1  0.147  0.808  0.732  1.0
  O  O18  1  0.132  0.637  0.029  1.0
  O  O19  1  0.137  0.157  0.528  1.0
[/CIF]
.