The material structure described by MgV4O8 crystallizes in the monoclinic C2/m space group. Mg(1) is bonded to two equivalent O(3) and four equivalent O(2) atoms to form MgO6 octahedra that share edges with four equivalent V(1)O6 octahedra. There are two inequivalent V sites. In the first V site, V(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form VO6 octahedra that share edges with two equivalent Mg(1)O6 octahedra and edges with two equivalent V(1)O6 octahedra. In the second V site, V(2) is bonded in a 5-coordinate geometry to one O(1) and four equivalent O(2) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted T-shaped geometry to one V(2) and two equivalent V(1) atoms. In the second O site, O(2) is bonded to one Mg(1), one V(1), and two equivalent V(2) atoms to form a mixture of corner and edge-sharing OMgV3 trigonal pyramids. In the third O site, O(3) is bonded in a distorted T-shaped geometry to one Mg(1) and two equivalent V(1) atoms. is represented by the CIF card [CIF]
data_MgV4O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.191
_cell_length_b   5.670
_cell_length_c   5.670
_cell_angle_alpha   61.076
_cell_angle_beta   83.342
_cell_angle_gamma   83.342
_symmetry_Int_Tables_number   1
_cell_volume   144.736
_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  0.500  0.508  0.492  1.0
  V  V1  1  1.000  0.749  0.251  1.0
  V  V2  1  1.000  0.267  0.733  1.0
  V  V3  1  0.422  0.218  0.202  1.0
  V  V4  1  0.578  0.798  0.782  1.0
  O  O5  1  0.174  0.111  0.095  1.0
  O  O6  1  0.648  0.885  0.394  1.0
  O  O7  1  0.648  0.410  0.869  1.0
  O  O8  1  0.852  0.405  0.389  1.0
  O  O9  1  0.148  0.611  0.595  1.0
  O  O10  1  0.352  0.606  0.115  1.0
  O  O11  1  0.352  0.131  0.590  1.0
  O  O12  1  0.826  0.905  0.889  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 to two equivalent O(3) and four equivalent O(2) atoms to form MgO6 octahedra that share edges with four equivalent V(1)O6 octahedra. There are two inequivalent V sites. In the first V site, V(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form VO6 octahedra that share edges with two equivalent Mg(1)O6 octahedra and edges with two equivalent V(1)O6 octahedra. In the second V site, V(2) is bonded in a 5-coordinate geometry to one O(1) and four equivalent O(2) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted T-shaped geometry to one V(2) and two equivalent V(1) atoms. In the second O site, O(2) is bonded to one Mg(1), one V(1), and two equivalent V(2) atoms to form a mixture of corner and edge-sharing OMgV3 trigonal pyramids. In the third O site, O(3) is bonded in a distorted T-shaped geometry to one Mg(1) and two equivalent V(1) atoms. is represented by the CIF card [CIF]
data_MgV4O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.191
_cell_length_b   5.670
_cell_length_c   5.670
_cell_angle_alpha   61.076
_cell_angle_beta   83.342
_cell_angle_gamma   83.342
_symmetry_Int_Tables_number   1
_cell_volume   144.736
_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  0.500  0.508  0.492  1.0
  V  V1  1  1.000  0.749  0.251  1.0
  V  V2  1  1.000  0.267  0.733  1.0
  V  V3  1  0.422  0.218  0.202  1.0
  V  V4  1  0.578  0.798  0.782  1.0
  O  O5  1  0.174  0.111  0.095  1.0
  O  O6  1  0.648  0.885  0.394  1.0
  O  O7  1  0.648  0.410  0.869  1.0
  O  O8  1  0.852  0.405  0.389  1.0
  O  O9  1  0.148  0.611  0.595  1.0
  O  O10  1  0.352  0.606  0.115  1.0
  O  O11  1  0.352  0.131  0.590  1.0
  O  O12  1  0.826  0.905  0.889  1.0
[/CIF]
.