The material structure described by MgV4O8 crystallizes in the triclinic P1 space group. Mg(1) is bonded in a square co-planar geometry to two equivalent O(6) and two equivalent O(8) atoms. There are four inequivalent V sites. In the first V site, V(1) is bonded to one O(2), one O(7), two equivalent O(4), and two equivalent O(5) atoms to form a mixture of edge and corner-sharing VO6 octahedra. The corner-sharing octahedral tilt angles range from 51-53°. In the second V site, V(2) is bonded to one O(4), one O(8), two equivalent O(3), and two equivalent O(6) atoms to form a mixture of distorted edge and corner-sharing VO6 octahedra. The corner-sharing octahedral tilt angles range from 51-53°. In the third V site, V(3) is bonded to one O(1), one O(6), two equivalent O(2), and two equivalent O(8) atoms to form a mixture of distorted edge and corner-sharing VO6 octahedra. The corner-sharing octahedral tilt angles range from 51-53°. In the fourth V site, V(4) is bonded to one O(3), one O(5), two equivalent O(1), and two equivalent O(7) atoms to form a mixture of edge and corner-sharing VO6 octahedra. The corner-sharing octahedral tilt angles range from 51-53°. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one V(3) and two equivalent V(4) atoms. In the second O site, O(2) is bonded in a trigonal planar geometry to one V(1) and two equivalent V(3) atoms. In the third O site, O(3) is bonded in a trigonal planar geometry to one V(4) and two equivalent V(2) atoms. In the fourth O site, O(4) is bonded in a trigonal planar geometry to one V(2) and two equivalent V(1) atoms. In the fifth O site, O(5) is bonded in a distorted T-shaped geometry to one V(4) and two equivalent V(1) atoms. In the sixth O site, O(6) is bonded to two equivalent Mg(1), one V(3), and two equivalent V(2) atoms to form a mixture of distorted edge and corner-sharing OMg2V3 trigonal bipyramids. In the seventh O site, O(7) is bonded in a distorted T-shaped geometry to one V(1) and two equivalent V(4) atoms. In the eighth O site, O(8) is bonded to two equivalent Mg(1), one V(2), and two equivalent V(3) atoms to form a mixture of distorted edge and corner-sharing OMg2V3 trigonal bipyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_MgV4O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.018
_cell_length_b   6.522
_cell_length_c   7.626
_cell_angle_alpha   90.020
_cell_angle_beta   78.514
_cell_angle_gamma   76.579
_symmetry_Int_Tables_number   1
_cell_volume   142.907
_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  0.502  0.001  0.997  1.0
  V  V1  1  0.635  0.197  0.531  1.0
  V  V2  1  0.191  0.444  0.176  1.0
  V  V3  1  0.808  0.556  0.824  1.0
  V  V4  1  0.365  0.802  0.469  1.0
  O  O5  1  0.854  0.691  0.601  1.0
  O  O6  1  0.443  0.380  0.731  1.0
  O  O7  1  0.556  0.619  0.269  1.0
  O  O8  1  0.146  0.308  0.399  1.0
  O  O9  1  0.159  0.039  0.642  1.0
  O  O10  1  0.848  0.260  0.043  1.0
  O  O11  1  0.841  0.961  0.359  1.0
  O  O12  1  0.151  0.741  0.956  1.0
[/CIF]
.
The material structure described by MgV4O8 crystallizes in the triclinic P1 space group. Mg(1) is bonded in a square co-planar geometry to two equivalent O(6) and two equivalent O(8) atoms. There are four inequivalent V sites. In the first V site, V(1) is bonded to one O(2), one O(7), two equivalent O(4), and two equivalent O(5) atoms to form a mixture of edge and corner-sharing VO6 octahedra. The corner-sharing octahedral tilt angles range from 51-53°. In the second V site, V(2) is bonded to one O(4), one O(8), two equivalent O(3), and two equivalent O(6) atoms to form a mixture of distorted edge and corner-sharing VO6 octahedra. The corner-sharing octahedral tilt angles range from 51-53°. In the third V site, V(3) is bonded to one O(1), one O(6), two equivalent O(2), and two equivalent O(8) atoms to form a mixture of distorted edge and corner-sharing VO6 octahedra. The corner-sharing octahedral tilt angles range from 51-53°. In the fourth V site, V(4) is bonded to one O(3), one O(5), two equivalent O(1), and two equivalent O(7) atoms to form a mixture of edge and corner-sharing VO6 octahedra. The corner-sharing octahedral tilt angles range from 51-53°. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one V(3) and two equivalent V(4) atoms. In the second O site, O(2) is bonded in a trigonal planar geometry to one V(1) and two equivalent V(3) atoms. In the third O site, O(3) is bonded in a trigonal planar geometry to one V(4) and two equivalent V(2) atoms. In the fourth O site, O(4) is bonded in a trigonal planar geometry to one V(2) and two equivalent V(1) atoms. In the fifth O site, O(5) is bonded in a distorted T-shaped geometry to one V(4) and two equivalent V(1) atoms. In the sixth O site, O(6) is bonded to two equivalent Mg(1), one V(3), and two equivalent V(2) atoms to form a mixture of distorted edge and corner-sharing OMg2V3 trigonal bipyramids. In the seventh O site, O(7) is bonded in a distorted T-shaped geometry to one V(1) and two equivalent V(4) atoms. In the eighth O site, O(8) is bonded to two equivalent Mg(1), one V(2), and two equivalent V(3) atoms to form a mixture of distorted edge and corner-sharing OMg2V3 trigonal bipyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_MgV4O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.018
_cell_length_b   6.522
_cell_length_c   7.626
_cell_angle_alpha   90.020
_cell_angle_beta   78.514
_cell_angle_gamma   76.579
_symmetry_Int_Tables_number   1
_cell_volume   142.907
_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  0.502  0.001  0.997  1.0
  V  V1  1  0.635  0.197  0.531  1.0
  V  V2  1  0.191  0.444  0.176  1.0
  V  V3  1  0.808  0.556  0.824  1.0
  V  V4  1  0.365  0.802  0.469  1.0
  O  O5  1  0.854  0.691  0.601  1.0
  O  O6  1  0.443  0.380  0.731  1.0
  O  O7  1  0.556  0.619  0.269  1.0
  O  O8  1  0.146  0.308  0.399  1.0
  O  O9  1  0.159  0.039  0.642  1.0
  O  O10  1  0.848  0.260  0.043  1.0
  O  O11  1  0.841  0.961  0.359  1.0
  O  O12  1  0.151  0.741  0.956  1.0
[/CIF]
.