The material structure described by MgV4FeNiO12 crystallizes in the triclinic P1 space group. Mg(1) is bonded to one O(12), one O(2), one O(3), one O(6), and one O(9) atom to form distorted MgO5 trigonal bipyramids that share  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one V(3)O4 tetrahedra, corners with two equivalent V(4)O4 tetrahedra, corners with two equivalent V(2)O5 trigonal bipyramids,  an edgeedge with one Fe(1)O6 octahedra,  an edgeedge with one Ni(1)O6 octahedra, and  an edgeedge with one V(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 68°. There are four inequivalent V sites. In the first V site, V(1) is bonded to one O(1), one O(2), one O(4), and one O(6) atom to form VO4 tetrahedra that share  a cornercorner with one Ni(1)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent V(2)O5 trigonal bipyramids, and  an edgeedge with one Mg(1)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 25-61°. In the second V site, V(2) is bonded to one O(3), one O(4), one O(5), one O(6), and one O(8) atom to form VO5 trigonal bipyramids that share corners with two equivalent Ni(1)O6 octahedra,  a cornercorner with one V(3)O4 tetrahedra, corners with two equivalent V(1)O4 tetrahedra, corners with two equivalent Mg(1)O5 trigonal bipyramids, and  an edgeedge with one Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 40-49°. In the third V site, V(3) is bonded to one O(10), one O(5), one O(7), and one O(9) atom to form VO4 tetrahedra that share  a cornercorner with one Ni(1)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent V(4)O4 tetrahedra,  a cornercorner with one Mg(1)O5 trigonal bipyramid, and  a cornercorner with one V(2)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 47-60°. In the fourth V site, V(4) is bonded to one O(11), one O(12), one O(7), and one O(9) atom to form VO4 tetrahedra that share  a cornercorner with one Fe(1)O6 octahedra, corners with two equivalent Ni(1)O6 octahedra, corners with two equivalent V(3)O4 tetrahedra, and corners with two equivalent Mg(1)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 9-68°. Fe(1) is bonded to one O(1), one O(10), one O(12), one O(2), one O(3), and one O(5) atom to form FeO6 octahedra that share  a cornercorner with one V(4)O4 tetrahedra, corners with two equivalent V(1)O4 tetrahedra, corners with two equivalent V(3)O4 tetrahedra,  a cornercorner with one Mg(1)O5 trigonal bipyramid, edges with two equivalent Ni(1)O6 octahedra,  an edgeedge with one Mg(1)O5 trigonal bipyramid, and  an edgeedge with one V(2)O5 trigonal bipyramid. Ni(1) is bonded to one O(1), one O(10), one O(11), one O(12), one O(3), and one O(8) atom to form NiO6 octahedra that share  a cornercorner with one V(1)O4 tetrahedra,  a cornercorner with one V(3)O4 tetrahedra, corners with two equivalent V(4)O4 tetrahedra, corners with two equivalent V(2)O5 trigonal bipyramids, edges with two equivalent Fe(1)O6 octahedra, and  an edgeedge with one Mg(1)O5 trigonal bipyramid. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one V(1), one Fe(1), and one Ni(1) atom. In the second O site, O(2) is bonded in a T-shaped geometry to one Mg(1), one V(1), and one Fe(1) atom. In the third O site, O(3) is bonded to one Mg(1), one V(2), one Fe(1), and one Ni(1) atom to form a mixture of distorted edge and corner-sharing OMgVFeNi trigonal pyramids. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one V(1) and one V(2) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one V(2), one V(3), and one Fe(1) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Mg(1), one V(1), and one V(2) atom. In the seventh O site, O(7) is bonded in a distorted bent 150 degrees geometry to one V(3) and one V(4) atom. In the eighth O site, O(8) is bonded in a bent 150 degrees geometry to one V(2) and one Ni(1) atom. In the ninth O site, O(9) is bonded in a trigonal planar geometry to one Mg(1), one V(3), and one V(4) atom. In the tenth O site, O(10) is bonded in a distorted trigonal planar geometry to one V(3), one Fe(1), and one Ni(1) atom. In the eleventh O site, O(11) is bonded in a linear geometry to one V(4) and one Ni(1) atom. In the twelfth O site, O(12) is bonded to one Mg(1), one V(4), one Fe(1), and one Ni(1) atom to form a mixture of distorted edge and corner-sharing OMgVFeNi trigonal pyramids. is represented by the CIF file [CIF]
data_MgV4FeNiO12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.948
_cell_length_b   6.890
_cell_length_c   5.760
_cell_angle_alpha   71.658
_cell_angle_beta   105.842
_cell_angle_gamma   100.978
_symmetry_Int_Tables_number   1
_cell_volume   250.123
_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  0.261  0.294  0.200  1.0
  V  V1  1  0.215  0.633  0.745  1.0
  V  V2  1  0.407  0.848  0.205  1.0
  V  V3  1  0.608  0.178  0.752  1.0
  V  V4  1  0.798  0.377  0.246  1.0
  Fe  Fe5  1  0.080  0.076  0.751  1.0
  Ni  Ni6  1  0.925  0.920  0.258  1.0
  O  O7  1  0.032  0.802  0.640  1.0
  O  O8  1  0.121  0.374  0.802  1.0
  O  O9  1  0.198  0.003  0.156  1.0
  O  O10  1  0.365  0.683  0.537  1.0
  O  O11  1  0.391  0.018  0.816  1.0
  O  O12  1  0.334  0.611  0.075  1.0
  O  O13  1  0.652  0.361  0.918  1.0
  O  O14  1  0.651  0.940  0.294  1.0
  O  O15  1  0.565  0.290  0.416  1.0
  O  O16  1  0.807  0.036  0.860  1.0
  O  O17  1  0.868  0.625  0.234  1.0
  O  O18  1  0.008  0.220  0.344  1.0
[/CIF]
.
The material structure described by MgV4FeNiO12 crystallizes in the triclinic P1 space group. Mg(1) is bonded to one O(12), one O(2), one O(3), one O(6), and one O(9) atom to form distorted MgO5 trigonal bipyramids that share  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one V(3)O4 tetrahedra, corners with two equivalent V(4)O4 tetrahedra, corners with two equivalent V(2)O5 trigonal bipyramids,  an edgeedge with one Fe(1)O6 octahedra,  an edgeedge with one Ni(1)O6 octahedra, and  an edgeedge with one V(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 68°. There are four inequivalent V sites. In the first V site, V(1) is bonded to one O(1), one O(2), one O(4), and one O(6) atom to form VO4 tetrahedra that share  a cornercorner with one Ni(1)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent V(2)O5 trigonal bipyramids, and  an edgeedge with one Mg(1)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 25-61°. In the second V site, V(2) is bonded to one O(3), one O(4), one O(5), one O(6), and one O(8) atom to form VO5 trigonal bipyramids that share corners with two equivalent Ni(1)O6 octahedra,  a cornercorner with one V(3)O4 tetrahedra, corners with two equivalent V(1)O4 tetrahedra, corners with two equivalent Mg(1)O5 trigonal bipyramids, and  an edgeedge with one Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 40-49°. In the third V site, V(3) is bonded to one O(10), one O(5), one O(7), and one O(9) atom to form VO4 tetrahedra that share  a cornercorner with one Ni(1)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent V(4)O4 tetrahedra,  a cornercorner with one Mg(1)O5 trigonal bipyramid, and  a cornercorner with one V(2)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 47-60°. In the fourth V site, V(4) is bonded to one O(11), one O(12), one O(7), and one O(9) atom to form VO4 tetrahedra that share  a cornercorner with one Fe(1)O6 octahedra, corners with two equivalent Ni(1)O6 octahedra, corners with two equivalent V(3)O4 tetrahedra, and corners with two equivalent Mg(1)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 9-68°. Fe(1) is bonded to one O(1), one O(10), one O(12), one O(2), one O(3), and one O(5) atom to form FeO6 octahedra that share  a cornercorner with one V(4)O4 tetrahedra, corners with two equivalent V(1)O4 tetrahedra, corners with two equivalent V(3)O4 tetrahedra,  a cornercorner with one Mg(1)O5 trigonal bipyramid, edges with two equivalent Ni(1)O6 octahedra,  an edgeedge with one Mg(1)O5 trigonal bipyramid, and  an edgeedge with one V(2)O5 trigonal bipyramid. Ni(1) is bonded to one O(1), one O(10), one O(11), one O(12), one O(3), and one O(8) atom to form NiO6 octahedra that share  a cornercorner with one V(1)O4 tetrahedra,  a cornercorner with one V(3)O4 tetrahedra, corners with two equivalent V(4)O4 tetrahedra, corners with two equivalent V(2)O5 trigonal bipyramids, edges with two equivalent Fe(1)O6 octahedra, and  an edgeedge with one Mg(1)O5 trigonal bipyramid. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one V(1), one Fe(1), and one Ni(1) atom. In the second O site, O(2) is bonded in a T-shaped geometry to one Mg(1), one V(1), and one Fe(1) atom. In the third O site, O(3) is bonded to one Mg(1), one V(2), one Fe(1), and one Ni(1) atom to form a mixture of distorted edge and corner-sharing OMgVFeNi trigonal pyramids. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one V(1) and one V(2) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one V(2), one V(3), and one Fe(1) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Mg(1), one V(1), and one V(2) atom. In the seventh O site, O(7) is bonded in a distorted bent 150 degrees geometry to one V(3) and one V(4) atom. In the eighth O site, O(8) is bonded in a bent 150 degrees geometry to one V(2) and one Ni(1) atom. In the ninth O site, O(9) is bonded in a trigonal planar geometry to one Mg(1), one V(3), and one V(4) atom. In the tenth O site, O(10) is bonded in a distorted trigonal planar geometry to one V(3), one Fe(1), and one Ni(1) atom. In the eleventh O site, O(11) is bonded in a linear geometry to one V(4) and one Ni(1) atom. In the twelfth O site, O(12) is bonded to one Mg(1), one V(4), one Fe(1), and one Ni(1) atom to form a mixture of distorted edge and corner-sharing OMgVFeNi trigonal pyramids. is represented by the CIF file [CIF]
data_MgV4FeNiO12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.948
_cell_length_b   6.890
_cell_length_c   5.760
_cell_angle_alpha   71.658
_cell_angle_beta   105.842
_cell_angle_gamma   100.978
_symmetry_Int_Tables_number   1
_cell_volume   250.123
_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  0.261  0.294  0.200  1.0
  V  V1  1  0.215  0.633  0.745  1.0
  V  V2  1  0.407  0.848  0.205  1.0
  V  V3  1  0.608  0.178  0.752  1.0
  V  V4  1  0.798  0.377  0.246  1.0
  Fe  Fe5  1  0.080  0.076  0.751  1.0
  Ni  Ni6  1  0.925  0.920  0.258  1.0
  O  O7  1  0.032  0.802  0.640  1.0
  O  O8  1  0.121  0.374  0.802  1.0
  O  O9  1  0.198  0.003  0.156  1.0
  O  O10  1  0.365  0.683  0.537  1.0
  O  O11  1  0.391  0.018  0.816  1.0
  O  O12  1  0.334  0.611  0.075  1.0
  O  O13  1  0.652  0.361  0.918  1.0
  O  O14  1  0.651  0.940  0.294  1.0
  O  O15  1  0.565  0.290  0.416  1.0
  O  O16  1  0.807  0.036  0.860  1.0
  O  O17  1  0.868  0.625  0.234  1.0
  O  O18  1  0.008  0.220  0.344  1.0
[/CIF]
.