The material structure described by MgV2NiO6 crystallizes in the triclinic P1 space group. Mg(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form MgO6 octahedra that share corners with three equivalent Ni(1)O6 octahedra and  a faceface with one Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 30-33°. There are two inequivalent V sites. In the first V site, V(1) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom. In the second V site, V(2) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom. Ni(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form distorted NiO6 octahedra that share corners with three equivalent Mg(1)O6 octahedra and  a faceface with one Mg(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 30-33°. 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 V(2), and one Ni(1) atom. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to one Mg(1), one V(1), one V(2), and one Ni(1) atom. In the third O site, O(3) is bonded in a distorted rectangular see-saw-like geometry to one Mg(1), one V(1), one V(2), and one Ni(1) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Mg(1), one V(1), one V(2), and one Ni(1) atom. In the fifth O site, O(5) is bonded in a distorted rectangular see-saw-like geometry to one Mg(1), one V(1), one V(2), and one Ni(1) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Mg(1), one V(1), one V(2), and one Ni(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_MgV2NiO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.717
_cell_length_b   5.679
_cell_length_c   5.845
_cell_angle_alpha   52.844
_cell_angle_beta   52.475
_cell_angle_gamma   52.231
_symmetry_Int_Tables_number   1
_cell_volume   110.617
_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  0.832  0.843  0.849  1.0
  V  V1  1  0.029  0.986  0.053  1.0
  V  V2  1  0.528  0.485  0.476  1.0
  Ni  Ni3  1  0.670  0.683  0.669  1.0
  O  O4  1  0.105  0.750  0.430  1.0
  O  O5  1  0.424  0.093  0.760  1.0
  O  O6  1  0.766  0.412  0.091  1.0
  O  O7  1  0.234  0.695  0.878  1.0
  O  O8  1  0.651  0.870  0.257  1.0
  O  O9  1  0.824  0.282  0.633  1.0
[/CIF]
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The material structure described by MgV2NiO6 crystallizes in the triclinic P1 space group. Mg(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form MgO6 octahedra that share corners with three equivalent Ni(1)O6 octahedra and  a faceface with one Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 30-33°. There are two inequivalent V sites. In the first V site, V(1) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom. In the second V site, V(2) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom. Ni(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form distorted NiO6 octahedra that share corners with three equivalent Mg(1)O6 octahedra and  a faceface with one Mg(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 30-33°. 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 V(2), and one Ni(1) atom. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to one Mg(1), one V(1), one V(2), and one Ni(1) atom. In the third O site, O(3) is bonded in a distorted rectangular see-saw-like geometry to one Mg(1), one V(1), one V(2), and one Ni(1) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Mg(1), one V(1), one V(2), and one Ni(1) atom. In the fifth O site, O(5) is bonded in a distorted rectangular see-saw-like geometry to one Mg(1), one V(1), one V(2), and one Ni(1) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Mg(1), one V(1), one V(2), and one Ni(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_MgV2NiO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.717
_cell_length_b   5.679
_cell_length_c   5.845
_cell_angle_alpha   52.844
_cell_angle_beta   52.475
_cell_angle_gamma   52.231
_symmetry_Int_Tables_number   1
_cell_volume   110.617
_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  0.832  0.843  0.849  1.0
  V  V1  1  0.029  0.986  0.053  1.0
  V  V2  1  0.528  0.485  0.476  1.0
  Ni  Ni3  1  0.670  0.683  0.669  1.0
  O  O4  1  0.105  0.750  0.430  1.0
  O  O5  1  0.424  0.093  0.760  1.0
  O  O6  1  0.766  0.412  0.091  1.0
  O  O7  1  0.234  0.695  0.878  1.0
  O  O8  1  0.651  0.870  0.257  1.0
  O  O9  1  0.824  0.282  0.633  1.0
[/CIF]
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