The material described by Mg3Fe4(BiO4)6 crystallizes in the triclinic P-1 space group. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a square co-planar geometry to two equivalent O(1) and two equivalent O(3) atoms. In the second Mg site, Mg(2) is bonded in a distorted pentagonal planar geometry to one O(11), one O(2), one O(5), one O(6), and one O(7) atom. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(3), one O(6), one O(7), one O(9), and two equivalent O(4) atoms to form FeO6 octahedra that share  a cornercorner with one Bi(3)O6 octahedra, corners with two equivalent Bi(1)O6 octahedra, corners with two equivalent Bi(2)O6 pentagonal pyramids,  an edgeedge with one Fe(1)O6 octahedra, and  an edgeedge with one Bi(2)O6 pentagonal pyramid. The corner-sharing octahedral tilt angles range from 40-56°. In the second Fe site, Fe(2) is bonded to one O(10), one O(11), one O(12), one O(5), and two equivalent O(8) atoms to form distorted FeO6 octahedra that share  a cornercorner with one Bi(3)O6 octahedra, corners with two equivalent Bi(1)O6 octahedra,  a cornercorner with one Bi(2)O6 pentagonal pyramid,  an edgeedge with one Fe(2)O6 octahedra, edges with two equivalent Bi(3)O6 octahedra, and  an edgeedge with one Bi(2)O6 pentagonal pyramid. The corner-sharing octahedral tilt angles range from 38-54°. There are three inequivalent Bi sites. In the first Bi site, Bi(1) is bonded to one O(1), one O(10), one O(11), one O(2), one O(3), and one O(6) atom to form BiO6 octahedra that share  a cornercorner with one Bi(3)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, and corners with two equivalent Bi(2)O6 pentagonal pyramids. The corner-sharing octahedral tilt angles range from 40-56°. In the second Bi site, Bi(2) is bonded to one O(1), one O(11), one O(4), one O(7), one O(8), and one O(9) atom to form distorted BiO6 pentagonal pyramids that share  a cornercorner with one Fe(2)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent Bi(1)O6 octahedra,  an edgeedge with one Fe(1)O6 octahedra,  an edgeedge with one Fe(2)O6 octahedra, and  an edgeedge with one Bi(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 36-56°. In the third Bi site, Bi(3) is bonded to one O(2), one O(5), one O(8), one O(9), and two equivalent O(12) atoms to form distorted BiO6 octahedra that share  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra,  a cornercorner with one Bi(1)O6 octahedra,  an edgeedge with one Bi(3)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, and  an edgeedge with one Bi(2)O6 pentagonal pyramid. The corner-sharing octahedral tilt angles range from 38-52°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Mg(1), one Bi(1), and one Bi(2) atom. In the second O site, O(2) is bonded in a trigonal planar geometry to one Mg(2), one Bi(1), and one Bi(3) atom. In the third O site, O(3) is bonded in a trigonal non-coplanar geometry to one Mg(1), one Fe(1), and one Bi(1) atom. In the fourth O site, O(4) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Fe(1) and one Bi(2) atom. In the fifth O site, O(5) is bonded in a distorted trigonal non-coplanar geometry to one Mg(2), one Fe(2), and one Bi(3) atom. In the sixth O site, O(6) is bonded in a trigonal planar geometry to one Mg(2), one Fe(1), and one Bi(1) atom. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one Mg(2), one Fe(1), and one Bi(2) atom. In the eighth O site, O(8) is bonded to two equivalent Fe(2), one Bi(2), and one Bi(3) atom to form distorted OFe2Bi2 tetrahedra that share  a cornercorner with one O(11)MgFeBi2 trigonal pyramid,  an edgeedge with one O(8)Fe2Bi2 tetrahedra, and  an edgeedge with one O(11)MgFeBi2 trigonal pyramid. In the ninth O site, O(9) is bonded in a distorted trigonal non-coplanar geometry to one Fe(1), one Bi(2), and one Bi(3) atom. In the tenth O site, O(10) is bonded in a bent 150 degrees geometry to one Fe(2) and one Bi(1) atom. In the eleventh O site, O(11) is bonded to one Mg(2), one Fe(2), one Bi(1), and one Bi(2) atom to form a mixture of edge and corner-sharing OMgFeBi2 trigonal pyramids. In the twelfth O site, O(12) is bonded in a distorted trigonal non-coplanar geometry to one Fe(2) and two equivalent Bi(3) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Mg3Fe4(BiO4)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.602
_cell_length_b   7.999
_cell_length_c   11.277
_cell_angle_alpha   103.988
_cell_angle_beta   97.903
_cell_angle_gamma   109.573
_symmetry_Int_Tables_number   1
_cell_volume   528.706
_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  0.500  0.000  0.500  1.0
  Mg  Mg1  1  0.483  0.522  0.799  1.0
  Mg  Mg2  1  0.517  0.478  0.201  1.0
  Fe  Fe3  1  0.230  0.630  0.589  1.0
  Fe  Fe4  1  0.770  0.370  0.411  1.0
  Fe  Fe5  1  0.971  0.782  0.983  1.0
  Fe  Fe6  1  0.029  0.218  0.017  1.0
  Bi  Bi7  1  0.863  0.336  0.732  1.0
  Bi  Bi8  1  0.137  0.664  0.268  1.0
  Bi  Bi9  1  0.863  0.812  0.687  1.0
  Bi  Bi10  1  0.395  0.089  0.891  1.0
  Bi  Bi11  1  0.137  0.188  0.313  1.0
  Bi  Bi12  1  0.605  0.911  0.109  1.0
  O  O13  1  0.786  0.029  0.631  1.0
  O  O14  1  0.214  0.971  0.369  1.0
  O  O15  1  0.536  0.279  0.791  1.0
  O  O16  1  0.464  0.721  0.209  1.0
  O  O17  1  0.661  0.273  0.550  1.0
  O  O18  1  0.339  0.727  0.450  1.0
  O  O19  1  0.920  0.628  0.539  1.0
  O  O20  1  0.080  0.372  0.461  1.0
  O  O21  1  0.360  0.287  0.034  1.0
  O  O22  1  0.640  0.713  0.966  1.0
  O  O23  1  0.822  0.515  0.289  1.0
  O  O24  1  0.178  0.485  0.711  1.0
  O  O25  1  0.527  0.673  0.673  1.0
  O  O26  1  0.986  0.016  0.119  1.0
  O  O27  1  0.014  0.984  0.881  1.0
  O  O28  1  0.763  0.109  0.294  1.0
  O  O29  1  0.237  0.891  0.706  1.0
  O  O30  1  0.964  0.646  0.097  1.0
  O  O31  1  0.036  0.354  0.903  1.0
  O  O32  1  0.849  0.611  0.803  1.0
  O  O33  1  0.151  0.389  0.197  1.0
  O  O34  1  0.700  0.117  0.002  1.0
  O  O35  1  0.300  0.883  0.998  1.0
  O  O36  1  0.473  0.327  0.327  1.0
[/CIF]
.
The material described by Mg3Fe4(BiO4)6 crystallizes in the triclinic P-1 space group. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a square co-planar geometry to two equivalent O(1) and two equivalent O(3) atoms. In the second Mg site, Mg(2) is bonded in a distorted pentagonal planar geometry to one O(11), one O(2), one O(5), one O(6), and one O(7) atom. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(3), one O(6), one O(7), one O(9), and two equivalent O(4) atoms to form FeO6 octahedra that share  a cornercorner with one Bi(3)O6 octahedra, corners with two equivalent Bi(1)O6 octahedra, corners with two equivalent Bi(2)O6 pentagonal pyramids,  an edgeedge with one Fe(1)O6 octahedra, and  an edgeedge with one Bi(2)O6 pentagonal pyramid. The corner-sharing octahedral tilt angles range from 40-56°. In the second Fe site, Fe(2) is bonded to one O(10), one O(11), one O(12), one O(5), and two equivalent O(8) atoms to form distorted FeO6 octahedra that share  a cornercorner with one Bi(3)O6 octahedra, corners with two equivalent Bi(1)O6 octahedra,  a cornercorner with one Bi(2)O6 pentagonal pyramid,  an edgeedge with one Fe(2)O6 octahedra, edges with two equivalent Bi(3)O6 octahedra, and  an edgeedge with one Bi(2)O6 pentagonal pyramid. The corner-sharing octahedral tilt angles range from 38-54°. There are three inequivalent Bi sites. In the first Bi site, Bi(1) is bonded to one O(1), one O(10), one O(11), one O(2), one O(3), and one O(6) atom to form BiO6 octahedra that share  a cornercorner with one Bi(3)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, and corners with two equivalent Bi(2)O6 pentagonal pyramids. The corner-sharing octahedral tilt angles range from 40-56°. In the second Bi site, Bi(2) is bonded to one O(1), one O(11), one O(4), one O(7), one O(8), and one O(9) atom to form distorted BiO6 pentagonal pyramids that share  a cornercorner with one Fe(2)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent Bi(1)O6 octahedra,  an edgeedge with one Fe(1)O6 octahedra,  an edgeedge with one Fe(2)O6 octahedra, and  an edgeedge with one Bi(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 36-56°. In the third Bi site, Bi(3) is bonded to one O(2), one O(5), one O(8), one O(9), and two equivalent O(12) atoms to form distorted BiO6 octahedra that share  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra,  a cornercorner with one Bi(1)O6 octahedra,  an edgeedge with one Bi(3)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, and  an edgeedge with one Bi(2)O6 pentagonal pyramid. The corner-sharing octahedral tilt angles range from 38-52°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Mg(1), one Bi(1), and one Bi(2) atom. In the second O site, O(2) is bonded in a trigonal planar geometry to one Mg(2), one Bi(1), and one Bi(3) atom. In the third O site, O(3) is bonded in a trigonal non-coplanar geometry to one Mg(1), one Fe(1), and one Bi(1) atom. In the fourth O site, O(4) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Fe(1) and one Bi(2) atom. In the fifth O site, O(5) is bonded in a distorted trigonal non-coplanar geometry to one Mg(2), one Fe(2), and one Bi(3) atom. In the sixth O site, O(6) is bonded in a trigonal planar geometry to one Mg(2), one Fe(1), and one Bi(1) atom. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one Mg(2), one Fe(1), and one Bi(2) atom. In the eighth O site, O(8) is bonded to two equivalent Fe(2), one Bi(2), and one Bi(3) atom to form distorted OFe2Bi2 tetrahedra that share  a cornercorner with one O(11)MgFeBi2 trigonal pyramid,  an edgeedge with one O(8)Fe2Bi2 tetrahedra, and  an edgeedge with one O(11)MgFeBi2 trigonal pyramid. In the ninth O site, O(9) is bonded in a distorted trigonal non-coplanar geometry to one Fe(1), one Bi(2), and one Bi(3) atom. In the tenth O site, O(10) is bonded in a bent 150 degrees geometry to one Fe(2) and one Bi(1) atom. In the eleventh O site, O(11) is bonded to one Mg(2), one Fe(2), one Bi(1), and one Bi(2) atom to form a mixture of edge and corner-sharing OMgFeBi2 trigonal pyramids. In the twelfth O site, O(12) is bonded in a distorted trigonal non-coplanar geometry to one Fe(2) and two equivalent Bi(3) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Mg3Fe4(BiO4)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.602
_cell_length_b   7.999
_cell_length_c   11.277
_cell_angle_alpha   103.988
_cell_angle_beta   97.903
_cell_angle_gamma   109.573
_symmetry_Int_Tables_number   1
_cell_volume   528.706
_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  0.500  0.000  0.500  1.0
  Mg  Mg1  1  0.483  0.522  0.799  1.0
  Mg  Mg2  1  0.517  0.478  0.201  1.0
  Fe  Fe3  1  0.230  0.630  0.589  1.0
  Fe  Fe4  1  0.770  0.370  0.411  1.0
  Fe  Fe5  1  0.971  0.782  0.983  1.0
  Fe  Fe6  1  0.029  0.218  0.017  1.0
  Bi  Bi7  1  0.863  0.336  0.732  1.0
  Bi  Bi8  1  0.137  0.664  0.268  1.0
  Bi  Bi9  1  0.863  0.812  0.687  1.0
  Bi  Bi10  1  0.395  0.089  0.891  1.0
  Bi  Bi11  1  0.137  0.188  0.313  1.0
  Bi  Bi12  1  0.605  0.911  0.109  1.0
  O  O13  1  0.786  0.029  0.631  1.0
  O  O14  1  0.214  0.971  0.369  1.0
  O  O15  1  0.536  0.279  0.791  1.0
  O  O16  1  0.464  0.721  0.209  1.0
  O  O17  1  0.661  0.273  0.550  1.0
  O  O18  1  0.339  0.727  0.450  1.0
  O  O19  1  0.920  0.628  0.539  1.0
  O  O20  1  0.080  0.372  0.461  1.0
  O  O21  1  0.360  0.287  0.034  1.0
  O  O22  1  0.640  0.713  0.966  1.0
  O  O23  1  0.822  0.515  0.289  1.0
  O  O24  1  0.178  0.485  0.711  1.0
  O  O25  1  0.527  0.673  0.673  1.0
  O  O26  1  0.986  0.016  0.119  1.0
  O  O27  1  0.014  0.984  0.881  1.0
  O  O28  1  0.763  0.109  0.294  1.0
  O  O29  1  0.237  0.891  0.706  1.0
  O  O30  1  0.964  0.646  0.097  1.0
  O  O31  1  0.036  0.354  0.903  1.0
  O  O32  1  0.849  0.611  0.803  1.0
  O  O33  1  0.151  0.389  0.197  1.0
  O  O34  1  0.700  0.117  0.002  1.0
  O  O35  1  0.300  0.883  0.998  1.0
  O  O36  1  0.473  0.327  0.327  1.0
[/CIF]
.