The compound described by MgV4FeNiO12 crystallizes in the monoclinic C2 space group. Mg(1) is bonded to two equivalent O(1), two equivalent O(4), and two equivalent O(6) atoms to form distorted MgO6 pentagonal pyramids that share corners with four equivalent V(1)O4 tetrahedra,  an edgeedge with one Fe(1)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, and edges with two equivalent V(2)O5 trigonal bipyramids. There are two 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(5) 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 Mg(1)O6 pentagonal pyramids, and corners with three equivalent V(2)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 46-65°. In the second V site, V(2) is bonded to one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form VO5 trigonal bipyramids that share corners with two equivalent Ni(1)O6 octahedra, corners with three equivalent V(1)O4 tetrahedra,  an edgeedge with one Fe(1)O6 octahedra, and  an edgeedge with one Mg(1)O6 pentagonal pyramid. The corner-sharing octahedral tilt angles range from 36-43°. Fe(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form distorted FeO6 octahedra that share corners with four equivalent V(1)O4 tetrahedra, edges with two equivalent Ni(1)O6 octahedra,  an edgeedge with one Mg(1)O6 pentagonal pyramid, and edges with two equivalent V(2)O5 trigonal bipyramids. Ni(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(6) atoms to form NiO6 octahedra that share corners with two equivalent V(1)O4 tetrahedra, corners with four equivalent V(2)O5 trigonal bipyramids, edges with two equivalent Fe(1)O6 octahedra, and edges with two equivalent Mg(1)O6 pentagonal pyramids. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted rectangular see-saw-like geometry to one Mg(1), one V(1), one Fe(1), and one Ni(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one V(1), one V(2), and one Fe(1) atom. In the third O site, O(3) is bonded in a distorted trigonal non-coplanar geometry to one V(2), one Fe(1), and one Ni(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Mg(1), one V(1), and one V(2) atom. In the fifth O site, O(5) is bonded in a bent 120 degrees geometry to one V(1) and one V(2) atom. In the sixth O site, O(6) is bonded in a distorted trigonal non-coplanar geometry to one Mg(1), one V(2), and one Ni(1) atom. is represented by the CIF card [CIF]
data_MgV4FeNiO12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.061
_cell_length_b   7.062
_cell_length_c   5.528
_cell_angle_alpha   71.205
_cell_angle_beta   108.797
_cell_angle_gamma   102.921
_symmetry_Int_Tables_number   1
_cell_volume   244.795
_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  0.726  0.725  0.750  1.0
  V  V1  1  0.191  0.621  0.752  1.0
  V  V2  1  0.390  0.839  0.215  1.0
  V  V3  1  0.621  0.190  0.748  1.0
  V  V4  1  0.840  0.389  0.285  1.0
  Fe  Fe5  1  0.099  0.098  0.750  1.0
  Ni  Ni6  1  0.921  0.921  0.250  1.0
  O  O7  1  0.021  0.797  0.654  1.0
  O  O8  1  0.043  0.404  0.670  1.0
  O  O9  1  0.190  0.977  0.156  1.0
  O  O10  1  0.390  0.696  0.600  1.0
  O  O11  1  0.404  0.043  0.830  1.0
  O  O12  1  0.296  0.599  0.088  1.0
  O  O13  1  0.696  0.390  0.900  1.0
  O  O14  1  0.654  0.866  0.345  1.0
  O  O15  1  0.599  0.296  0.412  1.0
  O  O16  1  0.797  0.021  0.846  1.0
  O  O17  1  0.866  0.654  0.155  1.0
  O  O18  1  0.977  0.189  0.345  1.0
[/CIF]
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The compound described by MgV4FeNiO12 crystallizes in the monoclinic C2 space group. Mg(1) is bonded to two equivalent O(1), two equivalent O(4), and two equivalent O(6) atoms to form distorted MgO6 pentagonal pyramids that share corners with four equivalent V(1)O4 tetrahedra,  an edgeedge with one Fe(1)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, and edges with two equivalent V(2)O5 trigonal bipyramids. There are two 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(5) 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 Mg(1)O6 pentagonal pyramids, and corners with three equivalent V(2)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 46-65°. In the second V site, V(2) is bonded to one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form VO5 trigonal bipyramids that share corners with two equivalent Ni(1)O6 octahedra, corners with three equivalent V(1)O4 tetrahedra,  an edgeedge with one Fe(1)O6 octahedra, and  an edgeedge with one Mg(1)O6 pentagonal pyramid. The corner-sharing octahedral tilt angles range from 36-43°. Fe(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form distorted FeO6 octahedra that share corners with four equivalent V(1)O4 tetrahedra, edges with two equivalent Ni(1)O6 octahedra,  an edgeedge with one Mg(1)O6 pentagonal pyramid, and edges with two equivalent V(2)O5 trigonal bipyramids. Ni(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(6) atoms to form NiO6 octahedra that share corners with two equivalent V(1)O4 tetrahedra, corners with four equivalent V(2)O5 trigonal bipyramids, edges with two equivalent Fe(1)O6 octahedra, and edges with two equivalent Mg(1)O6 pentagonal pyramids. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted rectangular see-saw-like geometry to one Mg(1), one V(1), one Fe(1), and one Ni(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one V(1), one V(2), and one Fe(1) atom. In the third O site, O(3) is bonded in a distorted trigonal non-coplanar geometry to one V(2), one Fe(1), and one Ni(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Mg(1), one V(1), and one V(2) atom. In the fifth O site, O(5) is bonded in a bent 120 degrees geometry to one V(1) and one V(2) atom. In the sixth O site, O(6) is bonded in a distorted trigonal non-coplanar geometry to one Mg(1), one V(2), and one Ni(1) atom. is represented by the CIF card [CIF]
data_MgV4FeNiO12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.061
_cell_length_b   7.062
_cell_length_c   5.528
_cell_angle_alpha   71.205
_cell_angle_beta   108.797
_cell_angle_gamma   102.921
_symmetry_Int_Tables_number   1
_cell_volume   244.795
_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  0.726  0.725  0.750  1.0
  V  V1  1  0.191  0.621  0.752  1.0
  V  V2  1  0.390  0.839  0.215  1.0
  V  V3  1  0.621  0.190  0.748  1.0
  V  V4  1  0.840  0.389  0.285  1.0
  Fe  Fe5  1  0.099  0.098  0.750  1.0
  Ni  Ni6  1  0.921  0.921  0.250  1.0
  O  O7  1  0.021  0.797  0.654  1.0
  O  O8  1  0.043  0.404  0.670  1.0
  O  O9  1  0.190  0.977  0.156  1.0
  O  O10  1  0.390  0.696  0.600  1.0
  O  O11  1  0.404  0.043  0.830  1.0
  O  O12  1  0.296  0.599  0.088  1.0
  O  O13  1  0.696  0.390  0.900  1.0
  O  O14  1  0.654  0.866  0.345  1.0
  O  O15  1  0.599  0.296  0.412  1.0
  O  O16  1  0.797  0.021  0.846  1.0
  O  O17  1  0.866  0.654  0.155  1.0
  O  O18  1  0.977  0.189  0.345  1.0
[/CIF]
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