The material described by MgV3O6 crystallizes in the triclinic P1 space group. Mg(1) is bonded to one O(1), one O(2), one O(4), one O(5), and one O(6) atom to form MgO5 trigonal bipyramids that share  a cornercorner with one V(1)O6 octahedra,  a cornercorner with one V(3)O6 octahedra, corners with three equivalent V(2)O6 octahedra,  an edgeedge with one V(2)O6 octahedra, edges with two equivalent V(1)O6 octahedra, and edges with two equivalent V(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-75°. 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 VO6 octahedra that share corners with two equivalent V(2)O6 octahedra, corners with two equivalent V(3)O6 octahedra,  a cornercorner with one Mg(1)O5 trigonal bipyramid, edges with two equivalent V(2)O6 octahedra, edges with two equivalent V(3)O6 octahedra, and edges with two equivalent Mg(1)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 7-22°. 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 VO6 octahedra that share corners with two equivalent V(1)O6 octahedra, corners with three equivalent Mg(1)O5 trigonal bipyramids, edges with two equivalent V(1)O6 octahedra, edges with three equivalent V(3)O6 octahedra, and  an edgeedge with one Mg(1)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 7-22°. 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 distorted VO6 octahedra that share corners with two equivalent V(1)O6 octahedra,  a cornercorner with one Mg(1)O5 trigonal bipyramid, edges with two equivalent V(1)O6 octahedra, edges with three equivalent V(2)O6 octahedra, and edges with two equivalent Mg(1)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 20-21°. There are six inequivalent O sites. In the first O site, O(1) 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 second O site, O(2) is bonded in a distorted 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 T-shaped geometry to 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 trigonal pyramidal geometry to one Mg(1), one V(1), one V(2), and one V(3) atom. is represented by the CIF card [CIF]
data_MgV3O6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.368
_cell_length_b   5.103
_cell_length_c   5.094
_cell_angle_alpha   112.745
_cell_angle_beta   75.287
_cell_angle_gamma   75.989
_symmetry_Int_Tables_number   1
_cell_volume   115.052
_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  0.956  0.610  0.331  1.0
  V  V1  1  0.995  0.004  0.987  1.0
  V  V2  1  0.496  0.826  0.174  1.0
  V  V3  1  0.486  0.187  0.809  1.0
  O  O4  1  0.236  0.199  0.186  1.0
  O  O5  1  0.267  0.598  0.964  1.0
  O  O6  1  0.283  0.964  0.618  1.0
  O  O7  1  0.734  0.405  0.066  1.0
  O  O8  1  0.737  0.023  0.375  1.0
  O  O9  1  0.749  0.825  0.787  1.0
[/CIF]
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The material described by MgV3O6 crystallizes in the triclinic P1 space group. Mg(1) is bonded to one O(1), one O(2), one O(4), one O(5), and one O(6) atom to form MgO5 trigonal bipyramids that share  a cornercorner with one V(1)O6 octahedra,  a cornercorner with one V(3)O6 octahedra, corners with three equivalent V(2)O6 octahedra,  an edgeedge with one V(2)O6 octahedra, edges with two equivalent V(1)O6 octahedra, and edges with two equivalent V(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-75°. 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 VO6 octahedra that share corners with two equivalent V(2)O6 octahedra, corners with two equivalent V(3)O6 octahedra,  a cornercorner with one Mg(1)O5 trigonal bipyramid, edges with two equivalent V(2)O6 octahedra, edges with two equivalent V(3)O6 octahedra, and edges with two equivalent Mg(1)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 7-22°. 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 VO6 octahedra that share corners with two equivalent V(1)O6 octahedra, corners with three equivalent Mg(1)O5 trigonal bipyramids, edges with two equivalent V(1)O6 octahedra, edges with three equivalent V(3)O6 octahedra, and  an edgeedge with one Mg(1)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 7-22°. 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 distorted VO6 octahedra that share corners with two equivalent V(1)O6 octahedra,  a cornercorner with one Mg(1)O5 trigonal bipyramid, edges with two equivalent V(1)O6 octahedra, edges with three equivalent V(2)O6 octahedra, and edges with two equivalent Mg(1)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 20-21°. There are six inequivalent O sites. In the first O site, O(1) 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 second O site, O(2) is bonded in a distorted 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 T-shaped geometry to 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 trigonal pyramidal geometry to one Mg(1), one V(1), one V(2), and one V(3) atom. is represented by the CIF card [CIF]
data_MgV3O6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.368
_cell_length_b   5.103
_cell_length_c   5.094
_cell_angle_alpha   112.745
_cell_angle_beta   75.287
_cell_angle_gamma   75.989
_symmetry_Int_Tables_number   1
_cell_volume   115.052
_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  0.956  0.610  0.331  1.0
  V  V1  1  0.995  0.004  0.987  1.0
  V  V2  1  0.496  0.826  0.174  1.0
  V  V3  1  0.486  0.187  0.809  1.0
  O  O4  1  0.236  0.199  0.186  1.0
  O  O5  1  0.267  0.598  0.964  1.0
  O  O6  1  0.283  0.964  0.618  1.0
  O  O7  1  0.734  0.405  0.066  1.0
  O  O8  1  0.737  0.023  0.375  1.0
  O  O9  1  0.749  0.825  0.787  1.0
[/CIF]
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