The material structure described by MgV5O12 crystallizes in the triclinic P1 space group. Mg(1) is bonded to one O(12), one O(3), one O(5), one O(6), and one O(9) atom to form distorted MgO5 trigonal bipyramids that share  a cornercorner with one V(1)O4 tetrahedra, corners with two equivalent V(2)O4 tetrahedra, corners with two equivalent V(4)O4 tetrahedra,  an edgeedge with one V(5)O6 octahedra, and  an edgeedge with one V(3)O5 trigonal bipyramid. There are five inequivalent V sites. In the first V site, V(1) is bonded to one O(1), one O(2), one O(4), and one O(6) atom to form VO4 tetrahedra that share  a cornercorner with one V(5)O6 octahedra, corners with two equivalent V(2)O4 tetrahedra,  a cornercorner with one Mg(1)O5 trigonal bipyramid, and  a cornercorner with one V(3)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 54°. In the second V site, V(2) is bonded to one O(3), one O(4), one O(6), and one O(8) atom to form VO4 tetrahedra that share corners with two equivalent V(5)O6 octahedra, corners with two equivalent V(1)O4 tetrahedra, and corners with two equivalent Mg(1)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 16-60°. In the third V site, V(3) is bonded to one O(10), one O(2), one O(5), one O(7), and one O(9) atom to form distorted VO5 trigonal bipyramids that share  a cornercorner with one V(5)O6 octahedra,  a cornercorner with one V(1)O4 tetrahedra, corners with two equivalent V(4)O4 tetrahedra, and  an edgeedge with one Mg(1)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 48°. In the fourth V site, V(4) is bonded to one O(11), one O(12), one O(7), and one O(9) atom to form VO4 tetrahedra that share corners with two equivalent V(5)O6 octahedra, corners with two equivalent Mg(1)O5 trigonal bipyramids, and corners with two equivalent V(3)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 32-55°. In the fifth V site, V(5) is bonded to one O(1), one O(10), one O(11), one O(12), one O(3), and one O(8) atom to form VO6 octahedra that share  a cornercorner with one V(1)O4 tetrahedra, corners with two equivalent V(2)O4 tetrahedra, corners with two equivalent V(4)O4 tetrahedra,  a cornercorner with one V(3)O5 trigonal bipyramid, and  an edgeedge with one Mg(1)O5 trigonal bipyramid. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one V(1) and one V(5) atom. In the second O site, O(2) is bonded in a distorted bent 150 degrees geometry to one V(1) and one V(3) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Mg(1), one V(2), and one V(5) atom. In the fourth O site, O(4) is bonded in a distorted bent 120 degrees geometry to one V(1) and one V(2) atom. In the fifth O site, O(5) is bonded in a water-like geometry to one Mg(1) and one V(3) atom. In the sixth O site, O(6) is bonded in a trigonal planar geometry to one Mg(1), one V(1), and one V(2) atom. In the seventh O site, O(7) is bonded in a bent 120 degrees geometry to one V(3) and one V(4) atom. In the eighth O site, O(8) is bonded in a linear geometry to one V(2) and one V(5) atom. In the ninth O site, O(9) is bonded in a distorted trigonal planar geometry to one Mg(1), one V(3), and one V(4) atom. In the tenth O site, O(10) is bonded in a distorted bent 120 degrees geometry to one V(3) and one V(5) atom. In the eleventh O site, O(11) is bonded in a bent 150 degrees geometry to one V(4) and one V(5) atom. In the twelfth O site, O(12) is bonded in a distorted trigonal planar geometry to one Mg(1), one V(4), and one V(5) atom. is represented by the CIF file [CIF]
data_MgV5O12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.810
_cell_length_b   6.772
_cell_length_c   5.953
_cell_angle_alpha   74.124
_cell_angle_beta   107.170
_cell_angle_gamma   101.441
_symmetry_Int_Tables_number   1
_cell_volume   250.217
_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  0.301  0.280  0.326  1.0
  V  V1  1  0.167  0.596  0.742  1.0
  V  V2  1  0.376  0.792  0.261  1.0
  V  V3  1  0.673  0.222  0.746  1.0
  V  V4  1  0.813  0.400  0.234  1.0
  V  V5  1  0.930  0.926  0.264  1.0
  O  O6  1  0.049  0.814  0.618  1.0
  O  O7  1  0.976  0.393  0.716  1.0
  O  O8  1  0.224  0.996  0.219  1.0
  O  O9  1  0.328  0.599  0.549  1.0
  O  O10  1  0.420  0.127  0.690  1.0
  O  O11  1  0.294  0.578  0.066  1.0
  O  O12  1  0.668  0.388  0.939  1.0
  O  O13  1  0.638  0.869  0.300  1.0
  O  O14  1  0.620  0.326  0.400  1.0
  O  O15  1  0.802  0.018  0.911  1.0
  O  O16  1  0.927  0.646  0.211  1.0
  O  O17  1  0.995  0.228  0.310  1.0
[/CIF]
.
The material structure described by MgV5O12 crystallizes in the triclinic P1 space group. Mg(1) is bonded to one O(12), one O(3), one O(5), one O(6), and one O(9) atom to form distorted MgO5 trigonal bipyramids that share  a cornercorner with one V(1)O4 tetrahedra, corners with two equivalent V(2)O4 tetrahedra, corners with two equivalent V(4)O4 tetrahedra,  an edgeedge with one V(5)O6 octahedra, and  an edgeedge with one V(3)O5 trigonal bipyramid. There are five inequivalent V sites. In the first V site, V(1) is bonded to one O(1), one O(2), one O(4), and one O(6) atom to form VO4 tetrahedra that share  a cornercorner with one V(5)O6 octahedra, corners with two equivalent V(2)O4 tetrahedra,  a cornercorner with one Mg(1)O5 trigonal bipyramid, and  a cornercorner with one V(3)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 54°. In the second V site, V(2) is bonded to one O(3), one O(4), one O(6), and one O(8) atom to form VO4 tetrahedra that share corners with two equivalent V(5)O6 octahedra, corners with two equivalent V(1)O4 tetrahedra, and corners with two equivalent Mg(1)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 16-60°. In the third V site, V(3) is bonded to one O(10), one O(2), one O(5), one O(7), and one O(9) atom to form distorted VO5 trigonal bipyramids that share  a cornercorner with one V(5)O6 octahedra,  a cornercorner with one V(1)O4 tetrahedra, corners with two equivalent V(4)O4 tetrahedra, and  an edgeedge with one Mg(1)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 48°. In the fourth V site, V(4) is bonded to one O(11), one O(12), one O(7), and one O(9) atom to form VO4 tetrahedra that share corners with two equivalent V(5)O6 octahedra, corners with two equivalent Mg(1)O5 trigonal bipyramids, and corners with two equivalent V(3)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 32-55°. In the fifth V site, V(5) is bonded to one O(1), one O(10), one O(11), one O(12), one O(3), and one O(8) atom to form VO6 octahedra that share  a cornercorner with one V(1)O4 tetrahedra, corners with two equivalent V(2)O4 tetrahedra, corners with two equivalent V(4)O4 tetrahedra,  a cornercorner with one V(3)O5 trigonal bipyramid, and  an edgeedge with one Mg(1)O5 trigonal bipyramid. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one V(1) and one V(5) atom. In the second O site, O(2) is bonded in a distorted bent 150 degrees geometry to one V(1) and one V(3) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Mg(1), one V(2), and one V(5) atom. In the fourth O site, O(4) is bonded in a distorted bent 120 degrees geometry to one V(1) and one V(2) atom. In the fifth O site, O(5) is bonded in a water-like geometry to one Mg(1) and one V(3) atom. In the sixth O site, O(6) is bonded in a trigonal planar geometry to one Mg(1), one V(1), and one V(2) atom. In the seventh O site, O(7) is bonded in a bent 120 degrees geometry to one V(3) and one V(4) atom. In the eighth O site, O(8) is bonded in a linear geometry to one V(2) and one V(5) atom. In the ninth O site, O(9) is bonded in a distorted trigonal planar geometry to one Mg(1), one V(3), and one V(4) atom. In the tenth O site, O(10) is bonded in a distorted bent 120 degrees geometry to one V(3) and one V(5) atom. In the eleventh O site, O(11) is bonded in a bent 150 degrees geometry to one V(4) and one V(5) atom. In the twelfth O site, O(12) is bonded in a distorted trigonal planar geometry to one Mg(1), one V(4), and one V(5) atom. is represented by the CIF file [CIF]
data_MgV5O12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.810
_cell_length_b   6.772
_cell_length_c   5.953
_cell_angle_alpha   74.124
_cell_angle_beta   107.170
_cell_angle_gamma   101.441
_symmetry_Int_Tables_number   1
_cell_volume   250.217
_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  0.301  0.280  0.326  1.0
  V  V1  1  0.167  0.596  0.742  1.0
  V  V2  1  0.376  0.792  0.261  1.0
  V  V3  1  0.673  0.222  0.746  1.0
  V  V4  1  0.813  0.400  0.234  1.0
  V  V5  1  0.930  0.926  0.264  1.0
  O  O6  1  0.049  0.814  0.618  1.0
  O  O7  1  0.976  0.393  0.716  1.0
  O  O8  1  0.224  0.996  0.219  1.0
  O  O9  1  0.328  0.599  0.549  1.0
  O  O10  1  0.420  0.127  0.690  1.0
  O  O11  1  0.294  0.578  0.066  1.0
  O  O12  1  0.668  0.388  0.939  1.0
  O  O13  1  0.638  0.869  0.300  1.0
  O  O14  1  0.620  0.326  0.400  1.0
  O  O15  1  0.802  0.018  0.911  1.0
  O  O16  1  0.927  0.646  0.211  1.0
  O  O17  1  0.995  0.228  0.310  1.0
[/CIF]
.