The material structure described by MgV3O6 is Ilmenite-like structured and crystallizes in the triclinic P1 space group. Mg(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. There are three inequivalent V sites. In the first V site, V(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 a mixture of corner and edge-sharing VO6 octahedra. The corner-sharing octahedral tilt angles range from 12-24°. In the second V site, V(2) 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 a mixture of corner and edge-sharing VO6 octahedra. The corner-sharing octahedral tilt angles range from 12-24°. In the third V site, V(3) 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 a mixture of corner and edge-sharing VO6 octahedra. The corner-sharing octahedral tilt angles range from 12-23°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a trigonal pyramidal geometry to one Mg(1), one V(1), one V(2), and one V(3) atom. In the second O site, O(2) is bonded in a see-saw-like geometry to one Mg(1), one V(1), one V(2), and one V(3) atom. In the third O site, O(3) is bonded in a see-saw-like geometry to one Mg(1), one V(1), one V(2), and one V(3) atom. In the fourth O site, O(4) is bonded in a rectangular see-saw-like geometry to one Mg(1), one V(1), one V(2), and one V(3) atom. In the fifth O site, O(5) is bonded in a rectangular see-saw-like geometry to one Mg(1), one V(1), one V(2), and one V(3) 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 V(3) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_MgV3O6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.139
_cell_length_b   5.287
_cell_length_c   5.280
_cell_angle_alpha   113.878
_cell_angle_beta   74.339
_cell_angle_gamma   74.603
_symmetry_Int_Tables_number   1
_cell_volume   114.301
_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  0.342  0.493  0.486  1.0
  V  V1  1  0.993  0.030  0.029  1.0
  V  V2  1  0.518  0.802  0.147  1.0
  V  V3  1  0.512  0.156  0.801  1.0
  O  O4  1  0.228  0.204  0.201  1.0
  O  O5  1  0.280  0.616  0.927  1.0
  O  O6  1  0.280  0.936  0.616  1.0
  O  O7  1  0.693  0.386  0.078  1.0
  O  O8  1  0.700  0.083  0.375  1.0
  O  O9  1  0.792  0.810  0.800  1.0
[/CIF]
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The material structure described by MgV3O6 is Ilmenite-like structured and crystallizes in the triclinic P1 space group. Mg(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. There are three inequivalent V sites. In the first V site, V(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 a mixture of corner and edge-sharing VO6 octahedra. The corner-sharing octahedral tilt angles range from 12-24°. In the second V site, V(2) 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 a mixture of corner and edge-sharing VO6 octahedra. The corner-sharing octahedral tilt angles range from 12-24°. In the third V site, V(3) 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 a mixture of corner and edge-sharing VO6 octahedra. The corner-sharing octahedral tilt angles range from 12-23°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a trigonal pyramidal geometry to one Mg(1), one V(1), one V(2), and one V(3) atom. In the second O site, O(2) is bonded in a see-saw-like geometry to one Mg(1), one V(1), one V(2), and one V(3) atom. In the third O site, O(3) is bonded in a see-saw-like geometry to one Mg(1), one V(1), one V(2), and one V(3) atom. In the fourth O site, O(4) is bonded in a rectangular see-saw-like geometry to one Mg(1), one V(1), one V(2), and one V(3) atom. In the fifth O site, O(5) is bonded in a rectangular see-saw-like geometry to one Mg(1), one V(1), one V(2), and one V(3) 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 V(3) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_MgV3O6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.139
_cell_length_b   5.287
_cell_length_c   5.280
_cell_angle_alpha   113.878
_cell_angle_beta   74.339
_cell_angle_gamma   74.603
_symmetry_Int_Tables_number   1
_cell_volume   114.301
_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  0.342  0.493  0.486  1.0
  V  V1  1  0.993  0.030  0.029  1.0
  V  V2  1  0.518  0.802  0.147  1.0
  V  V3  1  0.512  0.156  0.801  1.0
  O  O4  1  0.228  0.204  0.201  1.0
  O  O5  1  0.280  0.616  0.927  1.0
  O  O6  1  0.280  0.936  0.616  1.0
  O  O7  1  0.693  0.386  0.078  1.0
  O  O8  1  0.700  0.083  0.375  1.0
  O  O9  1  0.792  0.810  0.800  1.0
[/CIF]
.