The compound described by MgV4O8 crystallizes in the triclinic P-1 space group. Mg(1) is bonded in a distorted square co-planar geometry to two equivalent O(3) and two equivalent O(4) atoms. There are three inequivalent V sites. In the first V site, V(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form edge-sharing VO6 octahedra. In the second V site, V(2) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form edge-sharing VO6 octahedra. In the third V site, V(3) is bonded in a 5-coordinate geometry to one O(1), one O(3), one O(4), and two equivalent O(2) atoms. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 150 degrees geometry to one V(1) and one V(3) atom. In the second O site, O(2) is bonded in a distorted T-shaped geometry to one V(2) and two equivalent V(3) atoms. In the third O site, O(3) is bonded in a distorted rectangular 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 see-saw-like geometry to one Mg(1), one V(1), one V(2), and one V(3) atom. is represented by the CIF file [CIF]
data_MgV4O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.697
_cell_length_b   5.113
_cell_length_c   6.018
_cell_angle_alpha   95.969
_cell_angle_beta   99.300
_cell_angle_gamma   61.360
_symmetry_Int_Tables_number   1
_cell_volume   151.772
_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  0.500  0.000  1.0
  V  V1  1  0.000  0.000  0.000  1.0
  V  V2  1  0.000  0.000  0.500  1.0
  V  V3  1  0.425  0.233  0.333  1.0
  V  V4  1  0.575  0.767  0.667  1.0
  O  O5  1  0.247  0.181  0.091  1.0
  O  O6  1  0.272  0.151  0.558  1.0
  O  O7  1  0.253  0.684  0.280  1.0
  O  O8  1  0.246  0.763  0.773  1.0
  O  O9  1  0.754  0.237  0.227  1.0
  O  O10  1  0.747  0.316  0.720  1.0
  O  O11  1  0.753  0.819  0.909  1.0
  O  O12  1  0.728  0.849  0.442  1.0
[/CIF]
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The compound described by MgV4O8 crystallizes in the triclinic P-1 space group. Mg(1) is bonded in a distorted square co-planar geometry to two equivalent O(3) and two equivalent O(4) atoms. There are three inequivalent V sites. In the first V site, V(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form edge-sharing VO6 octahedra. In the second V site, V(2) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form edge-sharing VO6 octahedra. In the third V site, V(3) is bonded in a 5-coordinate geometry to one O(1), one O(3), one O(4), and two equivalent O(2) atoms. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 150 degrees geometry to one V(1) and one V(3) atom. In the second O site, O(2) is bonded in a distorted T-shaped geometry to one V(2) and two equivalent V(3) atoms. In the third O site, O(3) is bonded in a distorted rectangular 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 see-saw-like geometry to one Mg(1), one V(1), one V(2), and one V(3) atom. is represented by the CIF file [CIF]
data_MgV4O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.697
_cell_length_b   5.113
_cell_length_c   6.018
_cell_angle_alpha   95.969
_cell_angle_beta   99.300
_cell_angle_gamma   61.360
_symmetry_Int_Tables_number   1
_cell_volume   151.772
_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  0.500  0.000  1.0
  V  V1  1  0.000  0.000  0.000  1.0
  V  V2  1  0.000  0.000  0.500  1.0
  V  V3  1  0.425  0.233  0.333  1.0
  V  V4  1  0.575  0.767  0.667  1.0
  O  O5  1  0.247  0.181  0.091  1.0
  O  O6  1  0.272  0.151  0.558  1.0
  O  O7  1  0.253  0.684  0.280  1.0
  O  O8  1  0.246  0.763  0.773  1.0
  O  O9  1  0.754  0.237  0.227  1.0
  O  O10  1  0.747  0.316  0.720  1.0
  O  O11  1  0.753  0.819  0.909  1.0
  O  O12  1  0.728  0.849  0.442  1.0
[/CIF]
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