The material structure described by MgV5O12 crystallizes in the triclinic P1 space group. Mg(1) is bonded to one O(10), one O(12), one O(2), one O(3), one O(5), and one O(6) atom to form distorted MgO6 pentagonal pyramids that share  a cornercorner with one V(4)O6 octahedra, corners with two equivalent V(3)O6 octahedra,  an edgeedge with one V(2)O6 octahedra, edges with two equivalent V(1)O6 octahedra, and  a faceface with one V(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 49-62°. There are five inequivalent V sites. In the first V site, V(1) is bonded to one O(10), one O(11), one O(2), one O(3), one O(5), and one O(8) atom to form distorted VO6 octahedra that share corners with two equivalent V(3)O6 octahedra, corners with four equivalent V(4)O6 octahedra, and edges with two equivalent Mg(1)O6 pentagonal pyramids. The corner-sharing octahedral tilt angles range from 27-50°. In the second V site, V(2) is bonded to one O(1), one O(12), one O(4), one O(6), one O(7), and one O(9) atom to form distorted VO6 octahedra that share corners with two equivalent V(4)O6 octahedra, corners with four equivalent V(3)O6 octahedra, and  an edgeedge with one Mg(1)O6 pentagonal pyramid. The corner-sharing octahedral tilt angles range from 32-51°. In the third V site, V(3) is bonded to one O(1), one O(11), one O(12), one O(2), one O(4), and one O(9) atom to form distorted VO6 octahedra that share corners with two equivalent V(1)O6 octahedra, corners with four equivalent V(2)O6 octahedra, and corners with two equivalent Mg(1)O6 pentagonal pyramids. The corner-sharing octahedral tilt angles range from 29-51°. In the fourth V site, V(4) is bonded to one O(10), one O(3), one O(5), one O(6), one O(7), and one O(8) atom to form VO6 octahedra that share corners with two equivalent V(2)O6 octahedra, corners with four equivalent V(1)O6 octahedra,  a cornercorner with one Mg(1)O6 pentagonal pyramid, and  a faceface with one Mg(1)O6 pentagonal pyramid. The corner-sharing octahedral tilt angles range from 27-50°. In the fifth V site, V(5) is bonded in a 6-coordinate geometry to one O(1), one O(11), one O(4), one O(7), one O(8), and one O(9) atom. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a distorted T-shaped geometry to one V(2), one V(3), and one V(5) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Mg(1), one V(1), and one V(3) atom. In the third O site, O(3) is bonded in a distorted T-shaped geometry to one Mg(1), one V(1), and one V(4) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one V(2), one V(3), and one V(5) atom. In the fifth O site, O(5) is bonded in a T-shaped geometry to one Mg(1), one V(1), and one V(4) atom. In the sixth O site, O(6) is bonded in a distorted T-shaped geometry to one Mg(1), one V(2), and one V(4) atom. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one V(2), one V(4), and one V(5) atom. In the eighth O site, O(8) is bonded in a distorted trigonal planar geometry to one V(1), one V(4), and one V(5) atom. In the ninth O site, O(9) is bonded in a distorted T-shaped geometry to one V(2), one V(3), and one V(5) atom. In the tenth O site, O(10) is bonded in a 3-coordinate geometry to one Mg(1), one V(1), and one V(4) atom. In the eleventh O site, O(11) is bonded in a T-shaped geometry to one V(1), one V(3), and one V(5) atom. In the twelfth O site, O(12) is bonded in a 3-coordinate geometry to one Mg(1), one V(2), and one V(3) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_MgV5O12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.411
_cell_length_b   10.773
_cell_length_c   9.602
_cell_angle_alpha   28.126
_cell_angle_beta   50.851
_cell_angle_gamma   56.736
_symmetry_Int_Tables_number   1
_cell_volume   204.579
_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  0.277  0.498  0.289  1.0
  V  V1  1  0.995  0.006  0.993  1.0
  V  V2  1  0.991  0.482  0.018  1.0
  V  V3  1  0.480  0.966  0.542  1.0
  V  V4  1  0.487  0.540  0.453  1.0
  V  V5  1  0.309  0.015  0.270  1.0
  O  O6  1  0.349  0.286  0.130  1.0
  O  O7  1  0.260  0.122  0.597  1.0
  O  O8  1  0.138  0.303  0.718  1.0
  O  O9  1  0.910  0.159  0.245  1.0
  O  O10  1  0.326  0.782  0.146  1.0
  O  O11  1  0.726  0.410  0.318  1.0
  O  O12  1  0.229  0.675  0.570  1.0
  O  O13  1  0.560  0.170  0.903  1.0
  O  O14  1  0.151  0.818  0.707  1.0
  O  O15  1  0.852  0.677  0.249  1.0
  O  O16  1  0.695  0.907  0.335  1.0
  O  O17  1  0.599  0.685  0.863  1.0
[/CIF]
.
The material structure described by MgV5O12 crystallizes in the triclinic P1 space group. Mg(1) is bonded to one O(10), one O(12), one O(2), one O(3), one O(5), and one O(6) atom to form distorted MgO6 pentagonal pyramids that share  a cornercorner with one V(4)O6 octahedra, corners with two equivalent V(3)O6 octahedra,  an edgeedge with one V(2)O6 octahedra, edges with two equivalent V(1)O6 octahedra, and  a faceface with one V(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 49-62°. There are five inequivalent V sites. In the first V site, V(1) is bonded to one O(10), one O(11), one O(2), one O(3), one O(5), and one O(8) atom to form distorted VO6 octahedra that share corners with two equivalent V(3)O6 octahedra, corners with four equivalent V(4)O6 octahedra, and edges with two equivalent Mg(1)O6 pentagonal pyramids. The corner-sharing octahedral tilt angles range from 27-50°. In the second V site, V(2) is bonded to one O(1), one O(12), one O(4), one O(6), one O(7), and one O(9) atom to form distorted VO6 octahedra that share corners with two equivalent V(4)O6 octahedra, corners with four equivalent V(3)O6 octahedra, and  an edgeedge with one Mg(1)O6 pentagonal pyramid. The corner-sharing octahedral tilt angles range from 32-51°. In the third V site, V(3) is bonded to one O(1), one O(11), one O(12), one O(2), one O(4), and one O(9) atom to form distorted VO6 octahedra that share corners with two equivalent V(1)O6 octahedra, corners with four equivalent V(2)O6 octahedra, and corners with two equivalent Mg(1)O6 pentagonal pyramids. The corner-sharing octahedral tilt angles range from 29-51°. In the fourth V site, V(4) is bonded to one O(10), one O(3), one O(5), one O(6), one O(7), and one O(8) atom to form VO6 octahedra that share corners with two equivalent V(2)O6 octahedra, corners with four equivalent V(1)O6 octahedra,  a cornercorner with one Mg(1)O6 pentagonal pyramid, and  a faceface with one Mg(1)O6 pentagonal pyramid. The corner-sharing octahedral tilt angles range from 27-50°. In the fifth V site, V(5) is bonded in a 6-coordinate geometry to one O(1), one O(11), one O(4), one O(7), one O(8), and one O(9) atom. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a distorted T-shaped geometry to one V(2), one V(3), and one V(5) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Mg(1), one V(1), and one V(3) atom. In the third O site, O(3) is bonded in a distorted T-shaped geometry to one Mg(1), one V(1), and one V(4) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one V(2), one V(3), and one V(5) atom. In the fifth O site, O(5) is bonded in a T-shaped geometry to one Mg(1), one V(1), and one V(4) atom. In the sixth O site, O(6) is bonded in a distorted T-shaped geometry to one Mg(1), one V(2), and one V(4) atom. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one V(2), one V(4), and one V(5) atom. In the eighth O site, O(8) is bonded in a distorted trigonal planar geometry to one V(1), one V(4), and one V(5) atom. In the ninth O site, O(9) is bonded in a distorted T-shaped geometry to one V(2), one V(3), and one V(5) atom. In the tenth O site, O(10) is bonded in a 3-coordinate geometry to one Mg(1), one V(1), and one V(4) atom. In the eleventh O site, O(11) is bonded in a T-shaped geometry to one V(1), one V(3), and one V(5) atom. In the twelfth O site, O(12) is bonded in a 3-coordinate geometry to one Mg(1), one V(2), and one V(3) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_MgV5O12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.411
_cell_length_b   10.773
_cell_length_c   9.602
_cell_angle_alpha   28.126
_cell_angle_beta   50.851
_cell_angle_gamma   56.736
_symmetry_Int_Tables_number   1
_cell_volume   204.579
_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  0.277  0.498  0.289  1.0
  V  V1  1  0.995  0.006  0.993  1.0
  V  V2  1  0.991  0.482  0.018  1.0
  V  V3  1  0.480  0.966  0.542  1.0
  V  V4  1  0.487  0.540  0.453  1.0
  V  V5  1  0.309  0.015  0.270  1.0
  O  O6  1  0.349  0.286  0.130  1.0
  O  O7  1  0.260  0.122  0.597  1.0
  O  O8  1  0.138  0.303  0.718  1.0
  O  O9  1  0.910  0.159  0.245  1.0
  O  O10  1  0.326  0.782  0.146  1.0
  O  O11  1  0.726  0.410  0.318  1.0
  O  O12  1  0.229  0.675  0.570  1.0
  O  O13  1  0.560  0.170  0.903  1.0
  O  O14  1  0.151  0.818  0.707  1.0
  O  O15  1  0.852  0.677  0.249  1.0
  O  O16  1  0.695  0.907  0.335  1.0
  O  O17  1  0.599  0.685  0.863  1.0
[/CIF]
.