The material structure described by MgV4O8 crystallizes in the monoclinic C2/m space group. Mg(1) is bonded in a distorted rectangular see-saw-like geometry to four equivalent O(1) atoms. There are two inequivalent V sites. In the first V site, V(1) is bonded to one O(1), one O(3), one O(4), and three equivalent O(2) atoms to form a mixture of distorted corner and edge-sharing VO6 octahedra. The corner-sharing octahedral tilt angles range from 26-36°. In the second V site, V(2) is bonded to one O(1), one O(2), two equivalent O(3), and two equivalent O(4) atoms to form a mixture of distorted corner and edge-sharing VO6 octahedra. The corner-sharing octahedral tilt angles range from 26-36°. There are four inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Mg(1), one V(1), and one V(2) atom to form distorted OMg2V2 tetrahedra that share corners with four equivalent O(1)Mg2V2 tetrahedra, corners with four equivalent O(2)V4 trigonal pyramids, and  an edgeedge with one O(1)Mg2V2 tetrahedra. In the second O site, O(2) is bonded to one V(2) and three equivalent V(1) atoms to form distorted OV4 trigonal pyramids that share corners with four equivalent O(1)Mg2V2 tetrahedra, corners with two equivalent O(2)V4 trigonal pyramids, and edges with two equivalent O(2)V4 trigonal pyramids. In the third O site, O(3) is bonded in a distorted T-shaped geometry to one V(1) and two equivalent V(2) atoms. In the fourth O site, O(4) is bonded in a distorted trigonal non-coplanar geometry to one V(1) and two equivalent V(2) atoms. is represented by the CIF card [CIF]
data_MgV4O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.743
_cell_length_b   6.566
_cell_length_c   6.614
_cell_angle_alpha   107.128
_cell_angle_beta   90.000
_cell_angle_gamma   106.561
_symmetry_Int_Tables_number   1
_cell_volume   148.242
_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  0.000  0.000  0.000  1.0
  V  V1  1  0.302  0.604  0.712  1.0
  V  V2  1  0.698  0.396  0.288  1.0
  V  V3  1  0.397  0.794  0.310  1.0
  V  V4  1  0.603  0.206  0.690  1.0
  O  O5  1  0.393  0.787  0.983  1.0
  O  O6  1  0.607  0.213  0.017  1.0
  O  O7  1  0.234  0.468  0.354  1.0
  O  O8  1  0.766  0.532  0.646  1.0
  O  O9  1  0.440  0.880  0.630  1.0
  O  O10  1  0.560  0.120  0.370  1.0
  O  O11  1  0.152  0.303  0.740  1.0
  O  O12  1  0.848  0.697  0.260  1.0
[/CIF]
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The material structure described by MgV4O8 crystallizes in the monoclinic C2/m space group. Mg(1) is bonded in a distorted rectangular see-saw-like geometry to four equivalent O(1) atoms. There are two inequivalent V sites. In the first V site, V(1) is bonded to one O(1), one O(3), one O(4), and three equivalent O(2) atoms to form a mixture of distorted corner and edge-sharing VO6 octahedra. The corner-sharing octahedral tilt angles range from 26-36°. In the second V site, V(2) is bonded to one O(1), one O(2), two equivalent O(3), and two equivalent O(4) atoms to form a mixture of distorted corner and edge-sharing VO6 octahedra. The corner-sharing octahedral tilt angles range from 26-36°. There are four inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Mg(1), one V(1), and one V(2) atom to form distorted OMg2V2 tetrahedra that share corners with four equivalent O(1)Mg2V2 tetrahedra, corners with four equivalent O(2)V4 trigonal pyramids, and  an edgeedge with one O(1)Mg2V2 tetrahedra. In the second O site, O(2) is bonded to one V(2) and three equivalent V(1) atoms to form distorted OV4 trigonal pyramids that share corners with four equivalent O(1)Mg2V2 tetrahedra, corners with two equivalent O(2)V4 trigonal pyramids, and edges with two equivalent O(2)V4 trigonal pyramids. In the third O site, O(3) is bonded in a distorted T-shaped geometry to one V(1) and two equivalent V(2) atoms. In the fourth O site, O(4) is bonded in a distorted trigonal non-coplanar geometry to one V(1) and two equivalent V(2) atoms. is represented by the CIF card [CIF]
data_MgV4O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.743
_cell_length_b   6.566
_cell_length_c   6.614
_cell_angle_alpha   107.128
_cell_angle_beta   90.000
_cell_angle_gamma   106.561
_symmetry_Int_Tables_number   1
_cell_volume   148.242
_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  0.000  0.000  0.000  1.0
  V  V1  1  0.302  0.604  0.712  1.0
  V  V2  1  0.698  0.396  0.288  1.0
  V  V3  1  0.397  0.794  0.310  1.0
  V  V4  1  0.603  0.206  0.690  1.0
  O  O5  1  0.393  0.787  0.983  1.0
  O  O6  1  0.607  0.213  0.017  1.0
  O  O7  1  0.234  0.468  0.354  1.0
  O  O8  1  0.766  0.532  0.646  1.0
  O  O9  1  0.440  0.880  0.630  1.0
  O  O10  1  0.560  0.120  0.370  1.0
  O  O11  1  0.152  0.303  0.740  1.0
  O  O12  1  0.848  0.697  0.260  1.0
[/CIF]
.