The material described by MgV4(NiO6)2 crystallizes in the triclinic P1 space group. Mg(1) is bonded to one O(12), one O(2), one O(4), one O(6), and one O(9) atom to form distorted MgO5 square pyramids that share  a cornercorner with one V(3)O5 tetrahedra,  a cornercorner with one V(1)O5 trigonal bipyramid,  a cornercorner with one Ni(1)O5 trigonal bipyramid,  a cornercorner with one Ni(2)O5 trigonal bipyramid, corners with two equivalent V(4)O5 trigonal bipyramids,  an edgeedge with one V(1)O5 trigonal bipyramid, and  an edgeedge with one V(2)O5 trigonal bipyramid. 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), one O(5), and one O(6) atom to form distorted VO5 trigonal bipyramids that share  a cornercorner with one Mg(1)O5 square pyramid,  a cornercorner with one V(3)O5 tetrahedra,  a cornercorner with one V(2)O5 trigonal bipyramid,  a cornercorner with one Ni(1)O5 trigonal bipyramid,  a cornercorner with one Ni(2)O5 trigonal bipyramid,  an edgeedge with one Mg(1)O5 square pyramid,  an edgeedge with one V(2)O5 trigonal bipyramid, and  an edgeedge with one Ni(1)O5 trigonal bipyramid. 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 distorted VO5 trigonal bipyramids that share  a cornercorner with one V(1)O5 trigonal bipyramid,  a cornercorner with one V(4)O5 trigonal bipyramid, corners with two equivalent Ni(2)O5 trigonal bipyramids,  an edgeedge with one Mg(1)O5 square pyramid,  an edgeedge with one V(3)O5 tetrahedra,  an edgeedge with one V(1)O5 trigonal bipyramid, and  an edgeedge with one Ni(1)O5 trigonal bipyramid. In the third V site, V(3) is bonded to one O(10), one O(5), one O(7), one O(8), and one O(9) atom to form distorted VO5 tetrahedra that share  a cornercorner with one Mg(1)O5 square pyramid,  a cornercorner with one V(1)O5 trigonal bipyramid,  a cornercorner with one V(4)O5 trigonal bipyramid,  a cornercorner with one Ni(2)O5 trigonal bipyramid, corners with two equivalent Ni(1)O5 trigonal bipyramids,  an edgeedge with one V(2)O5 trigonal bipyramid, and  an edgeedge with one V(4)O5 trigonal bipyramid. In the fourth V site, V(4) is bonded to one O(11), one O(12), one O(7), one O(8), and one O(9) atom to form distorted VO5 trigonal bipyramids that share corners with two equivalent Mg(1)O5 square pyramids,  a cornercorner with one V(3)O5 tetrahedra,  a cornercorner with one V(2)O5 trigonal bipyramid,  a cornercorner with one Ni(2)O5 trigonal bipyramid,  an edgeedge with one V(3)O5 tetrahedra, and  an edgeedge with one Ni(2)O5 trigonal bipyramid. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one O(1), one O(10), one O(2), one O(3), and one O(5) atom to form distorted NiO5 trigonal bipyramids that share  a cornercorner with one Mg(1)O5 square pyramid, corners with two equivalent V(3)O5 tetrahedra,  a cornercorner with one V(1)O5 trigonal bipyramid, corners with two equivalent Ni(2)O5 trigonal bipyramids,  an edgeedge with one V(1)O5 trigonal bipyramid, and  an edgeedge with one V(2)O5 trigonal bipyramid. In the second Ni site, Ni(2) is bonded to one O(1), one O(11), one O(12), one O(3), and one O(8) atom to form distorted NiO5 trigonal bipyramids that share  a cornercorner with one Mg(1)O5 square pyramid,  a cornercorner with one V(3)O5 tetrahedra,  a cornercorner with one V(1)O5 trigonal bipyramid,  a cornercorner with one V(4)O5 trigonal bipyramid, corners with two equivalent V(2)O5 trigonal bipyramids, corners with two equivalent Ni(1)O5 trigonal bipyramids, and  an edgeedge with one V(4)O5 trigonal bipyramid. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a trigonal non-coplanar geometry to one V(1), one Ni(1), and one Ni(2) atom. In the second O site, O(2) is bonded in a distorted T-shaped geometry to one Mg(1), one V(1), and one Ni(1) atom. In the third O site, O(3) is bonded in a distorted trigonal non-coplanar geometry to one V(2), one Ni(1), and one Ni(2) atom. In the fourth O site, O(4) is bonded in a T-shaped geometry to one Mg(1), one V(1), and one V(2) atom. In the fifth O site, O(5) is bonded in a rectangular see-saw-like geometry to one V(1), one V(2), one V(3), and one Ni(1) atom. In the sixth O site, O(6) is bonded in a distorted trigonal non-coplanar geometry to one Mg(1), one V(1), and one V(2) atom. In the seventh O site, O(7) is bonded in a bent 120 degrees geometry to one V(3) and one V(4) atom. In the eighth O site, O(8) is bonded in a 4-coordinate geometry to one V(2), one V(3), one V(4), and one Ni(2) 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 bent 150 degrees geometry to one V(3) 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(2) atom. In the twelfth O site, O(12) is bonded in a distorted trigonal planar geometry to one Mg(1), one V(4), and one Ni(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_MgV4(NiO6)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.862
_cell_length_b   6.406
_cell_length_c   5.932
_cell_angle_alpha   76.660
_cell_angle_beta   101.205
_cell_angle_gamma   99.268
_symmetry_Int_Tables_number   1
_cell_volume   247.021
_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  0.264  0.421  0.392  1.0
  V  V1  1  0.240  0.672  0.749  1.0
  V  V2  1  0.391  0.872  0.196  1.0
  V  V3  1  0.601  0.182  0.783  1.0
  V  V4  1  0.742  0.366  0.247  1.0
  Ni  Ni5  1  0.090  0.080  0.797  1.0
  Ni  Ni6  1  0.913  0.933  0.292  1.0
  O  O7  1  0.031  0.819  0.633  1.0
  O  O8  1  0.180  0.387  0.713  1.0
  O  O9  1  0.161  0.987  0.148  1.0
  O  O10  1  0.382  0.710  0.497  1.0
  O  O11  1  0.383  0.995  0.820  1.0
  O  O12  1  0.320  0.608  0.082  1.0
  O  O13  1  0.651  0.406  0.931  1.0
  O  O14  1  0.635  0.033  0.223  1.0
  O  O15  1  0.556  0.303  0.473  1.0
  O  O16  1  0.805  0.058  0.823  1.0
  O  O17  1  0.811  0.626  0.258  1.0
  O  O18  1  0.972  0.263  0.318  1.0
[/CIF]
.
The material described by MgV4(NiO6)2 crystallizes in the triclinic P1 space group. Mg(1) is bonded to one O(12), one O(2), one O(4), one O(6), and one O(9) atom to form distorted MgO5 square pyramids that share  a cornercorner with one V(3)O5 tetrahedra,  a cornercorner with one V(1)O5 trigonal bipyramid,  a cornercorner with one Ni(1)O5 trigonal bipyramid,  a cornercorner with one Ni(2)O5 trigonal bipyramid, corners with two equivalent V(4)O5 trigonal bipyramids,  an edgeedge with one V(1)O5 trigonal bipyramid, and  an edgeedge with one V(2)O5 trigonal bipyramid. 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), one O(5), and one O(6) atom to form distorted VO5 trigonal bipyramids that share  a cornercorner with one Mg(1)O5 square pyramid,  a cornercorner with one V(3)O5 tetrahedra,  a cornercorner with one V(2)O5 trigonal bipyramid,  a cornercorner with one Ni(1)O5 trigonal bipyramid,  a cornercorner with one Ni(2)O5 trigonal bipyramid,  an edgeedge with one Mg(1)O5 square pyramid,  an edgeedge with one V(2)O5 trigonal bipyramid, and  an edgeedge with one Ni(1)O5 trigonal bipyramid. 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 distorted VO5 trigonal bipyramids that share  a cornercorner with one V(1)O5 trigonal bipyramid,  a cornercorner with one V(4)O5 trigonal bipyramid, corners with two equivalent Ni(2)O5 trigonal bipyramids,  an edgeedge with one Mg(1)O5 square pyramid,  an edgeedge with one V(3)O5 tetrahedra,  an edgeedge with one V(1)O5 trigonal bipyramid, and  an edgeedge with one Ni(1)O5 trigonal bipyramid. In the third V site, V(3) is bonded to one O(10), one O(5), one O(7), one O(8), and one O(9) atom to form distorted VO5 tetrahedra that share  a cornercorner with one Mg(1)O5 square pyramid,  a cornercorner with one V(1)O5 trigonal bipyramid,  a cornercorner with one V(4)O5 trigonal bipyramid,  a cornercorner with one Ni(2)O5 trigonal bipyramid, corners with two equivalent Ni(1)O5 trigonal bipyramids,  an edgeedge with one V(2)O5 trigonal bipyramid, and  an edgeedge with one V(4)O5 trigonal bipyramid. In the fourth V site, V(4) is bonded to one O(11), one O(12), one O(7), one O(8), and one O(9) atom to form distorted VO5 trigonal bipyramids that share corners with two equivalent Mg(1)O5 square pyramids,  a cornercorner with one V(3)O5 tetrahedra,  a cornercorner with one V(2)O5 trigonal bipyramid,  a cornercorner with one Ni(2)O5 trigonal bipyramid,  an edgeedge with one V(3)O5 tetrahedra, and  an edgeedge with one Ni(2)O5 trigonal bipyramid. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one O(1), one O(10), one O(2), one O(3), and one O(5) atom to form distorted NiO5 trigonal bipyramids that share  a cornercorner with one Mg(1)O5 square pyramid, corners with two equivalent V(3)O5 tetrahedra,  a cornercorner with one V(1)O5 trigonal bipyramid, corners with two equivalent Ni(2)O5 trigonal bipyramids,  an edgeedge with one V(1)O5 trigonal bipyramid, and  an edgeedge with one V(2)O5 trigonal bipyramid. In the second Ni site, Ni(2) is bonded to one O(1), one O(11), one O(12), one O(3), and one O(8) atom to form distorted NiO5 trigonal bipyramids that share  a cornercorner with one Mg(1)O5 square pyramid,  a cornercorner with one V(3)O5 tetrahedra,  a cornercorner with one V(1)O5 trigonal bipyramid,  a cornercorner with one V(4)O5 trigonal bipyramid, corners with two equivalent V(2)O5 trigonal bipyramids, corners with two equivalent Ni(1)O5 trigonal bipyramids, and  an edgeedge with one V(4)O5 trigonal bipyramid. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a trigonal non-coplanar geometry to one V(1), one Ni(1), and one Ni(2) atom. In the second O site, O(2) is bonded in a distorted T-shaped geometry to one Mg(1), one V(1), and one Ni(1) atom. In the third O site, O(3) is bonded in a distorted trigonal non-coplanar geometry to one V(2), one Ni(1), and one Ni(2) atom. In the fourth O site, O(4) is bonded in a T-shaped geometry to one Mg(1), one V(1), and one V(2) atom. In the fifth O site, O(5) is bonded in a rectangular see-saw-like geometry to one V(1), one V(2), one V(3), and one Ni(1) atom. In the sixth O site, O(6) is bonded in a distorted trigonal non-coplanar geometry to one Mg(1), one V(1), and one V(2) atom. In the seventh O site, O(7) is bonded in a bent 120 degrees geometry to one V(3) and one V(4) atom. In the eighth O site, O(8) is bonded in a 4-coordinate geometry to one V(2), one V(3), one V(4), and one Ni(2) 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 bent 150 degrees geometry to one V(3) 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(2) atom. In the twelfth O site, O(12) is bonded in a distorted trigonal planar geometry to one Mg(1), one V(4), and one Ni(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_MgV4(NiO6)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.862
_cell_length_b   6.406
_cell_length_c   5.932
_cell_angle_alpha   76.660
_cell_angle_beta   101.205
_cell_angle_gamma   99.268
_symmetry_Int_Tables_number   1
_cell_volume   247.021
_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  0.264  0.421  0.392  1.0
  V  V1  1  0.240  0.672  0.749  1.0
  V  V2  1  0.391  0.872  0.196  1.0
  V  V3  1  0.601  0.182  0.783  1.0
  V  V4  1  0.742  0.366  0.247  1.0
  Ni  Ni5  1  0.090  0.080  0.797  1.0
  Ni  Ni6  1  0.913  0.933  0.292  1.0
  O  O7  1  0.031  0.819  0.633  1.0
  O  O8  1  0.180  0.387  0.713  1.0
  O  O9  1  0.161  0.987  0.148  1.0
  O  O10  1  0.382  0.710  0.497  1.0
  O  O11  1  0.383  0.995  0.820  1.0
  O  O12  1  0.320  0.608  0.082  1.0
  O  O13  1  0.651  0.406  0.931  1.0
  O  O14  1  0.635  0.033  0.223  1.0
  O  O15  1  0.556  0.303  0.473  1.0
  O  O16  1  0.805  0.058  0.823  1.0
  O  O17  1  0.811  0.626  0.258  1.0
  O  O18  1  0.972  0.263  0.318  1.0
[/CIF]
.