The crystal structure described by MgV6(FeO6)4 crystallizes in the triclinic P-1 space group. Mg(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form MgO6 octahedra that share corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent V(1)O4 tetrahedra, corners with two equivalent V(2)O4 tetrahedra, and corners with two equivalent V(3)O4 tetrahedra. The corner-sharing octahedral tilt angles are 56°. There are three inequivalent V sites. In the first V site, V(1) is bonded to one O(10), one O(11), one O(3), and one O(6) atom to form VO4 tetrahedra that share  a cornercorner with one Mg(1)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, and corners with two equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 21-62°. In the second V site, V(2) is bonded to one O(1), one O(4), one O(7), and one O(8) atom to form VO4 tetrahedra that share  a cornercorner with one Mg(1)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, and corners with three equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 37-58°. In the third V site, V(3) is bonded to one O(12), one O(2), one O(5), and one O(9) atom to form VO4 tetrahedra that share  a cornercorner with one Mg(1)O6 octahedra,  a cornercorner with one Fe(1)O6 octahedra, and corners with two equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 32-46°. 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 Mg(1)O6 octahedra,  a cornercorner with one V(3)O4 tetrahedra, corners with two equivalent V(1)O4 tetrahedra, corners with three equivalent V(2)O4 tetrahedra, and  an edgeedge with one Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles are 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 FeO6 octahedra that share corners with two equivalent V(1)O4 tetrahedra, corners with two equivalent V(2)O4 tetrahedra, corners with two equivalent V(3)O4 tetrahedra, and  an edgeedge with one Fe(2)O6 octahedra. There are twelve inequivalent O sites. In the first O site, O(12) is bonded in a bent 150 degrees geometry to one V(3) and one Fe(2) atom. In the second O site, O(1) is bonded in a bent 150 degrees geometry to one Mg(1) and one V(2) atom. In the third O site, O(2) is bonded in a distorted bent 120 degrees geometry to one Mg(1) and one V(3) atom. In the fourth O site, O(3) is bonded in a trigonal planar geometry to one Mg(1), one V(1), and one Fe(1) atom. In the fifth O site, O(4) is bonded in a distorted trigonal planar geometry to one V(2) and two equivalent Fe(1) atoms. In the sixth O site, O(5) is bonded in a bent 150 degrees geometry to one V(3) and one Fe(2) atom. In the seventh O site, O(6) is bonded in a bent 120 degrees geometry to one V(1) and one Fe(1) atom. In the eighth O site, O(7) is bonded in a bent 150 degrees geometry to one V(2) and one Fe(1) atom. In the ninth O site, O(8) is bonded in a distorted trigonal planar geometry to one V(2) and two equivalent Fe(2) atoms. In the tenth O site, O(9) is bonded in a bent 150 degrees geometry to one V(3) and one Fe(1) atom. In the eleventh O site, O(10) is bonded in a bent 150 degrees geometry to one V(1) and one Fe(2) atom. In the twelfth O site, O(11) is bonded in a bent 150 degrees geometry to one V(1) and one Fe(2) atom. is represented by the CIF file [CIF]
data_MgV6(FeO6)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.769
_cell_length_b   8.387
_cell_length_c   10.017
_cell_angle_alpha   107.334
_cell_angle_beta   105.043
_cell_angle_gamma   103.777
_symmetry_Int_Tables_number   1
_cell_volume   492.567
_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  0.000  0.500  0.500  1.0
  V  V1  1  0.796  0.334  0.734  1.0
  V  V2  1  0.204  0.666  0.266  1.0
  V  V3  1  0.885  0.894  0.661  1.0
  V  V4  1  0.390  0.745  0.860  1.0
  V  V5  1  0.115  0.106  0.339  1.0
  V  V6  1  0.610  0.255  0.140  1.0
  Fe  Fe7  1  0.372  0.961  0.605  1.0
  Fe  Fe8  1  0.628  0.039  0.395  1.0
  Fe  Fe9  1  0.053  0.205  0.015  1.0
  Fe  Fe10  1  0.947  0.795  0.985  1.0
  O  O11  1  0.848  0.678  0.582  1.0
  O  O12  1  0.152  0.322  0.418  1.0
  O  O13  1  0.221  0.555  0.712  1.0
  O  O14  1  0.779  0.445  0.288  1.0
  O  O15  1  0.793  0.287  0.545  1.0
  O  O16  1  0.207  0.713  0.455  1.0
  O  O17  1  0.659  0.954  0.570  1.0
  O  O18  1  0.341  0.046  0.430  1.0
  O  O19  1  0.638  0.742  0.965  1.0
  O  O20  1  0.362  0.258  0.035  1.0
  O  O21  1  0.458  0.781  0.272  1.0
  O  O22  1  0.542  0.219  0.728  1.0
  O  O23  1  0.117  0.005  0.641  1.0
  O  O24  1  0.067  0.056  0.142  1.0
  O  O25  1  0.933  0.944  0.858  1.0
  O  O26  1  0.551  0.101  0.222  1.0
  O  O27  1  0.449  0.899  0.778  1.0
  O  O28  1  0.163  0.445  0.177  1.0
  O  O29  1  0.837  0.555  0.823  1.0
  O  O30  1  0.990  0.274  0.842  1.0
  O  O31  1  0.010  0.726  0.158  1.0
  O  O32  1  0.242  0.806  0.977  1.0
  O  O33  1  0.758  0.194  0.023  1.0
  O  O34  1  0.883  0.995  0.359  1.0
[/CIF]
.
The crystal structure described by MgV6(FeO6)4 crystallizes in the triclinic P-1 space group. Mg(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form MgO6 octahedra that share corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent V(1)O4 tetrahedra, corners with two equivalent V(2)O4 tetrahedra, and corners with two equivalent V(3)O4 tetrahedra. The corner-sharing octahedral tilt angles are 56°. There are three inequivalent V sites. In the first V site, V(1) is bonded to one O(10), one O(11), one O(3), and one O(6) atom to form VO4 tetrahedra that share  a cornercorner with one Mg(1)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, and corners with two equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 21-62°. In the second V site, V(2) is bonded to one O(1), one O(4), one O(7), and one O(8) atom to form VO4 tetrahedra that share  a cornercorner with one Mg(1)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, and corners with three equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 37-58°. In the third V site, V(3) is bonded to one O(12), one O(2), one O(5), and one O(9) atom to form VO4 tetrahedra that share  a cornercorner with one Mg(1)O6 octahedra,  a cornercorner with one Fe(1)O6 octahedra, and corners with two equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 32-46°. 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 Mg(1)O6 octahedra,  a cornercorner with one V(3)O4 tetrahedra, corners with two equivalent V(1)O4 tetrahedra, corners with three equivalent V(2)O4 tetrahedra, and  an edgeedge with one Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles are 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 FeO6 octahedra that share corners with two equivalent V(1)O4 tetrahedra, corners with two equivalent V(2)O4 tetrahedra, corners with two equivalent V(3)O4 tetrahedra, and  an edgeedge with one Fe(2)O6 octahedra. There are twelve inequivalent O sites. In the first O site, O(12) is bonded in a bent 150 degrees geometry to one V(3) and one Fe(2) atom. In the second O site, O(1) is bonded in a bent 150 degrees geometry to one Mg(1) and one V(2) atom. In the third O site, O(2) is bonded in a distorted bent 120 degrees geometry to one Mg(1) and one V(3) atom. In the fourth O site, O(3) is bonded in a trigonal planar geometry to one Mg(1), one V(1), and one Fe(1) atom. In the fifth O site, O(4) is bonded in a distorted trigonal planar geometry to one V(2) and two equivalent Fe(1) atoms. In the sixth O site, O(5) is bonded in a bent 150 degrees geometry to one V(3) and one Fe(2) atom. In the seventh O site, O(6) is bonded in a bent 120 degrees geometry to one V(1) and one Fe(1) atom. In the eighth O site, O(7) is bonded in a bent 150 degrees geometry to one V(2) and one Fe(1) atom. In the ninth O site, O(8) is bonded in a distorted trigonal planar geometry to one V(2) and two equivalent Fe(2) atoms. In the tenth O site, O(9) is bonded in a bent 150 degrees geometry to one V(3) and one Fe(1) atom. In the eleventh O site, O(10) is bonded in a bent 150 degrees geometry to one V(1) and one Fe(2) atom. In the twelfth O site, O(11) is bonded in a bent 150 degrees geometry to one V(1) and one Fe(2) atom. is represented by the CIF file [CIF]
data_MgV6(FeO6)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.769
_cell_length_b   8.387
_cell_length_c   10.017
_cell_angle_alpha   107.334
_cell_angle_beta   105.043
_cell_angle_gamma   103.777
_symmetry_Int_Tables_number   1
_cell_volume   492.567
_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  0.000  0.500  0.500  1.0
  V  V1  1  0.796  0.334  0.734  1.0
  V  V2  1  0.204  0.666  0.266  1.0
  V  V3  1  0.885  0.894  0.661  1.0
  V  V4  1  0.390  0.745  0.860  1.0
  V  V5  1  0.115  0.106  0.339  1.0
  V  V6  1  0.610  0.255  0.140  1.0
  Fe  Fe7  1  0.372  0.961  0.605  1.0
  Fe  Fe8  1  0.628  0.039  0.395  1.0
  Fe  Fe9  1  0.053  0.205  0.015  1.0
  Fe  Fe10  1  0.947  0.795  0.985  1.0
  O  O11  1  0.848  0.678  0.582  1.0
  O  O12  1  0.152  0.322  0.418  1.0
  O  O13  1  0.221  0.555  0.712  1.0
  O  O14  1  0.779  0.445  0.288  1.0
  O  O15  1  0.793  0.287  0.545  1.0
  O  O16  1  0.207  0.713  0.455  1.0
  O  O17  1  0.659  0.954  0.570  1.0
  O  O18  1  0.341  0.046  0.430  1.0
  O  O19  1  0.638  0.742  0.965  1.0
  O  O20  1  0.362  0.258  0.035  1.0
  O  O21  1  0.458  0.781  0.272  1.0
  O  O22  1  0.542  0.219  0.728  1.0
  O  O23  1  0.117  0.005  0.641  1.0
  O  O24  1  0.067  0.056  0.142  1.0
  O  O25  1  0.933  0.944  0.858  1.0
  O  O26  1  0.551  0.101  0.222  1.0
  O  O27  1  0.449  0.899  0.778  1.0
  O  O28  1  0.163  0.445  0.177  1.0
  O  O29  1  0.837  0.555  0.823  1.0
  O  O30  1  0.990  0.274  0.842  1.0
  O  O31  1  0.010  0.726  0.158  1.0
  O  O32  1  0.242  0.806  0.977  1.0
  O  O33  1  0.758  0.194  0.023  1.0
  O  O34  1  0.883  0.995  0.359  1.0
[/CIF]
.