The crystal structure described by MgV4O8 is beta indium sulfide-derived structured and crystallizes in the orthorhombic Imm2 space group. Mg(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form MgO4 tetrahedra that share corners with six equivalent V(1)O6 octahedra and corners with six equivalent V(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 58-62°. There are two inequivalent V sites. In the first V site, V(1) is bonded to one O(1), one O(4), two equivalent O(2), and two equivalent O(3) atoms to form VO6 octahedra that share corners with three equivalent Mg(1)O4 tetrahedra, edges with two equivalent V(1)O6 octahedra, and edges with four equivalent V(2)O6 octahedra. In the second V site, V(2) is bonded to one O(2), one O(3), two equivalent O(1), and two equivalent O(4) atoms to form VO6 octahedra that share corners with three equivalent Mg(1)O4 tetrahedra, edges with two equivalent V(2)O6 octahedra, and edges with four equivalent V(1)O6 octahedra. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Mg(1), one V(1), and two equivalent V(2) atoms to form a mixture of distorted edge and corner-sharing OMgV3 trigonal pyramids. In the second O site, O(2) is bonded to one Mg(1), one V(2), and two equivalent V(1) atoms to form a mixture of distorted edge and corner-sharing OMgV3 trigonal pyramids. In the third O site, O(3) is bonded in a 3-coordinate geometry to one V(2) and two equivalent V(1) atoms. In the fourth O site, O(4) is bonded in a distorted T-shaped geometry to one V(1) and two equivalent V(2) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_MgV4O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.967
_cell_length_b   5.967
_cell_length_c   5.967
_cell_angle_alpha   117.757
_cell_angle_beta   87.144
_cell_angle_gamma   61.009
_symmetry_Int_Tables_number   1
_cell_volume   153.661
_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  0.124  0.250  0.126  1.0
  V  V1  1  0.505  0.504  0.998  1.0
  V  V2  1  0.494  0.496  0.510  1.0
  V  V3  1  0.986  0.004  0.510  1.0
  V  V4  1  0.505  0.996  0.491  1.0
  O  O5  1  0.256  0.527  0.271  1.0
  O  O6  1  0.258  0.978  0.264  1.0
  O  O7  1  0.256  0.973  0.716  1.0
  O  O8  1  0.713  0.523  0.264  1.0
  O  O9  1  0.295  0.474  0.731  1.0
  O  O10  1  0.744  0.041  0.297  1.0
  O  O11  1  0.743  0.026  0.731  1.0
  O  O12  1  0.744  0.459  0.715  1.0
[/CIF]
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The crystal structure described by MgV4O8 is beta indium sulfide-derived structured and crystallizes in the orthorhombic Imm2 space group. Mg(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form MgO4 tetrahedra that share corners with six equivalent V(1)O6 octahedra and corners with six equivalent V(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 58-62°. There are two inequivalent V sites. In the first V site, V(1) is bonded to one O(1), one O(4), two equivalent O(2), and two equivalent O(3) atoms to form VO6 octahedra that share corners with three equivalent Mg(1)O4 tetrahedra, edges with two equivalent V(1)O6 octahedra, and edges with four equivalent V(2)O6 octahedra. In the second V site, V(2) is bonded to one O(2), one O(3), two equivalent O(1), and two equivalent O(4) atoms to form VO6 octahedra that share corners with three equivalent Mg(1)O4 tetrahedra, edges with two equivalent V(2)O6 octahedra, and edges with four equivalent V(1)O6 octahedra. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Mg(1), one V(1), and two equivalent V(2) atoms to form a mixture of distorted edge and corner-sharing OMgV3 trigonal pyramids. In the second O site, O(2) is bonded to one Mg(1), one V(2), and two equivalent V(1) atoms to form a mixture of distorted edge and corner-sharing OMgV3 trigonal pyramids. In the third O site, O(3) is bonded in a 3-coordinate geometry to one V(2) and two equivalent V(1) atoms. In the fourth O site, O(4) is bonded in a distorted T-shaped geometry to one V(1) and two equivalent V(2) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_MgV4O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.967
_cell_length_b   5.967
_cell_length_c   5.967
_cell_angle_alpha   117.757
_cell_angle_beta   87.144
_cell_angle_gamma   61.009
_symmetry_Int_Tables_number   1
_cell_volume   153.661
_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  0.124  0.250  0.126  1.0
  V  V1  1  0.505  0.504  0.998  1.0
  V  V2  1  0.494  0.496  0.510  1.0
  V  V3  1  0.986  0.004  0.510  1.0
  V  V4  1  0.505  0.996  0.491  1.0
  O  O5  1  0.256  0.527  0.271  1.0
  O  O6  1  0.258  0.978  0.264  1.0
  O  O7  1  0.256  0.973  0.716  1.0
  O  O8  1  0.713  0.523  0.264  1.0
  O  O9  1  0.295  0.474  0.731  1.0
  O  O10  1  0.744  0.041  0.297  1.0
  O  O11  1  0.743  0.026  0.731  1.0
  O  O12  1  0.744  0.459  0.715  1.0
[/CIF]
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