The material described by MgV2(PO4)2 crystallizes in the monoclinic C2/c space group. Mg(1) is bonded to one O(1), one O(2), one O(6), and two equivalent O(8) atoms to form distorted MgO5 trigonal bipyramids that share  a cornercorner with one V(2)O6 octahedra, corners with two equivalent V(1)O6 octahedra, corners with two equivalent P(2)O4 tetrahedra, corners with three equivalent P(1)O4 tetrahedra, and corners with two equivalent Mg(1)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 58-65°. There are three inequivalent V sites. In the first V site, V(1) is bonded to one O(2), one O(4), one O(6), one O(7), and two equivalent O(3) atoms to form distorted VO6 octahedra that share  a cornercorner with one V(2)O6 octahedra, corners with two equivalent V(1)O6 octahedra, corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, corners with two equivalent Mg(1)O5 trigonal bipyramids,  an edgeedge with one V(2)O6 octahedra, and  an edgeedge with one P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 15-89°. In the second V site, V(2) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form distorted VO6 octahedra that share corners with two equivalent V(1)O6 octahedra, corners with two equivalent P(2)O4 tetrahedra, corners with four equivalent P(1)O4 tetrahedra, corners with two equivalent Mg(1)O5 trigonal bipyramids, and edges with two equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles are 89°. In the third V site, V(3) is bonded in a 6-coordinate geometry to two equivalent O(5), two equivalent O(6), and two equivalent O(7) atoms. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(4), one O(7), and one O(8) atom to form PO4 tetrahedra that share corners with two equivalent V(1)O6 octahedra, corners with two equivalent V(2)O6 octahedra, and corners with three equivalent Mg(1)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 45-71°. In the second P site, P(2) is bonded to one O(2), one O(3), one O(5), and one O(6) atom to form PO4 tetrahedra that share  a cornercorner with one V(2)O6 octahedra, corners with two equivalent V(1)O6 octahedra, corners with two equivalent Mg(1)O5 trigonal bipyramids, and  an edgeedge with one V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 18-82°. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Mg(1), one V(2), and one P(1) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Mg(1), one V(1), and one P(2) atom. In the third O site, O(3) is bonded in a distorted rectangular see-saw-like geometry to one V(2), two equivalent V(1), and one P(2) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one V(1), one V(2), and one P(1) atom. In the fifth O site, O(5) is bonded in a 2-coordinate geometry to one V(3) and one P(2) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Mg(1), one V(1), one V(3), and one P(2) atom. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one V(1), one V(3), and one P(1) atom. In the eighth O site, O(8) is bonded in a distorted trigonal planar geometry to two equivalent Mg(1) and one P(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_MgV2(PO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.795
_cell_length_b   8.511
_cell_length_c   15.909
_cell_angle_alpha   86.482
_cell_angle_beta   81.332
_cell_angle_gamma   73.637
_symmetry_Int_Tables_number   1
_cell_volume   615.766
_cell_formula_units_Z   4
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  0.504  0.826  0.838  1.0
  Mg  Mg1  1  0.168  0.674  0.662  1.0
  Mg  Mg2  1  0.832  0.326  0.338  1.0
  Mg  Mg3  1  0.496  0.174  0.162  1.0
  V  V4  1  0.192  0.215  0.965  1.0
  V  V5  1  0.372  0.285  0.535  1.0
  V  V6  1  0.808  0.785  0.035  1.0
  V  V7  1  0.500  0.500  0.000  1.0
  V  V8  1  0.628  0.715  0.465  1.0
  V  V9  1  0.664  0.750  0.250  1.0
  V  V10  1  0.336  0.250  0.750  1.0
  V  V11  1  0.000  0.000  0.500  1.0
  P  P12  1  0.065  0.576  0.866  1.0
  P  P13  1  0.774  0.424  0.619  1.0
  P  P14  1  0.935  0.424  0.134  1.0
  P  P15  1  0.183  0.924  0.119  1.0
  P  P16  1  0.492  0.076  0.366  1.0
  P  P17  1  0.508  0.924  0.634  1.0
  P  P18  1  0.226  0.576  0.381  1.0
  P  P19  1  0.817  0.076  0.881  1.0
  O  O20  1  0.678  0.361  0.113  1.0
  O  O21  1  0.725  0.924  0.922  1.0
  O  O22  1  0.848  0.861  0.613  1.0
  O  O23  1  0.855  0.278  0.556  1.0
  O  O24  1  0.177  0.390  0.055  1.0
  O  O25  1  0.606  0.399  0.705  1.0
  O  O26  1  0.688  0.222  0.944  1.0
  O  O27  1  0.839  0.956  0.129  1.0
  O  O28  1  0.145  0.722  0.444  1.0
  O  O29  1  0.571  0.576  0.578  1.0
  O  O30  1  0.840  0.612  0.142  1.0
  O  O31  1  0.607  0.166  0.287  1.0
  O  O32  1  0.275  0.076  0.078  1.0
  O  O33  1  0.075  0.456  0.629  1.0
  O  O34  1  0.322  0.639  0.887  1.0
  O  O35  1  0.160  0.388  0.858  1.0
  O  O36  1  0.939  0.666  0.787  1.0
  O  O37  1  0.312  0.778  0.056  1.0
  O  O38  1  0.406  0.112  0.642  1.0
  O  O39  1  0.393  0.834  0.713  1.0
  O  O40  1  0.925  0.544  0.371  1.0
  O  O41  1  0.379  0.890  0.555  1.0
  O  O42  1  0.161  0.044  0.871  1.0
  O  O43  1  0.290  0.899  0.205  1.0
  O  O44  1  0.429  0.424  0.422  1.0
  O  O45  1  0.152  0.139  0.387  1.0
  O  O46  1  0.061  0.334  0.213  1.0
  O  O47  1  0.621  0.110  0.445  1.0
  O  O48  1  0.823  0.610  0.945  1.0
  O  O49  1  0.710  0.101  0.795  1.0
  O  O50  1  0.394  0.601  0.295  1.0
  O  O51  1  0.594  0.888  0.358  1.0
[/CIF]
.
The material described by MgV2(PO4)2 crystallizes in the monoclinic C2/c space group. Mg(1) is bonded to one O(1), one O(2), one O(6), and two equivalent O(8) atoms to form distorted MgO5 trigonal bipyramids that share  a cornercorner with one V(2)O6 octahedra, corners with two equivalent V(1)O6 octahedra, corners with two equivalent P(2)O4 tetrahedra, corners with three equivalent P(1)O4 tetrahedra, and corners with two equivalent Mg(1)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 58-65°. There are three inequivalent V sites. In the first V site, V(1) is bonded to one O(2), one O(4), one O(6), one O(7), and two equivalent O(3) atoms to form distorted VO6 octahedra that share  a cornercorner with one V(2)O6 octahedra, corners with two equivalent V(1)O6 octahedra, corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, corners with two equivalent Mg(1)O5 trigonal bipyramids,  an edgeedge with one V(2)O6 octahedra, and  an edgeedge with one P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 15-89°. In the second V site, V(2) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form distorted VO6 octahedra that share corners with two equivalent V(1)O6 octahedra, corners with two equivalent P(2)O4 tetrahedra, corners with four equivalent P(1)O4 tetrahedra, corners with two equivalent Mg(1)O5 trigonal bipyramids, and edges with two equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles are 89°. In the third V site, V(3) is bonded in a 6-coordinate geometry to two equivalent O(5), two equivalent O(6), and two equivalent O(7) atoms. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(4), one O(7), and one O(8) atom to form PO4 tetrahedra that share corners with two equivalent V(1)O6 octahedra, corners with two equivalent V(2)O6 octahedra, and corners with three equivalent Mg(1)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 45-71°. In the second P site, P(2) is bonded to one O(2), one O(3), one O(5), and one O(6) atom to form PO4 tetrahedra that share  a cornercorner with one V(2)O6 octahedra, corners with two equivalent V(1)O6 octahedra, corners with two equivalent Mg(1)O5 trigonal bipyramids, and  an edgeedge with one V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 18-82°. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Mg(1), one V(2), and one P(1) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Mg(1), one V(1), and one P(2) atom. In the third O site, O(3) is bonded in a distorted rectangular see-saw-like geometry to one V(2), two equivalent V(1), and one P(2) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one V(1), one V(2), and one P(1) atom. In the fifth O site, O(5) is bonded in a 2-coordinate geometry to one V(3) and one P(2) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Mg(1), one V(1), one V(3), and one P(2) atom. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one V(1), one V(3), and one P(1) atom. In the eighth O site, O(8) is bonded in a distorted trigonal planar geometry to two equivalent Mg(1) and one P(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_MgV2(PO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.795
_cell_length_b   8.511
_cell_length_c   15.909
_cell_angle_alpha   86.482
_cell_angle_beta   81.332
_cell_angle_gamma   73.637
_symmetry_Int_Tables_number   1
_cell_volume   615.766
_cell_formula_units_Z   4
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  0.504  0.826  0.838  1.0
  Mg  Mg1  1  0.168  0.674  0.662  1.0
  Mg  Mg2  1  0.832  0.326  0.338  1.0
  Mg  Mg3  1  0.496  0.174  0.162  1.0
  V  V4  1  0.192  0.215  0.965  1.0
  V  V5  1  0.372  0.285  0.535  1.0
  V  V6  1  0.808  0.785  0.035  1.0
  V  V7  1  0.500  0.500  0.000  1.0
  V  V8  1  0.628  0.715  0.465  1.0
  V  V9  1  0.664  0.750  0.250  1.0
  V  V10  1  0.336  0.250  0.750  1.0
  V  V11  1  0.000  0.000  0.500  1.0
  P  P12  1  0.065  0.576  0.866  1.0
  P  P13  1  0.774  0.424  0.619  1.0
  P  P14  1  0.935  0.424  0.134  1.0
  P  P15  1  0.183  0.924  0.119  1.0
  P  P16  1  0.492  0.076  0.366  1.0
  P  P17  1  0.508  0.924  0.634  1.0
  P  P18  1  0.226  0.576  0.381  1.0
  P  P19  1  0.817  0.076  0.881  1.0
  O  O20  1  0.678  0.361  0.113  1.0
  O  O21  1  0.725  0.924  0.922  1.0
  O  O22  1  0.848  0.861  0.613  1.0
  O  O23  1  0.855  0.278  0.556  1.0
  O  O24  1  0.177  0.390  0.055  1.0
  O  O25  1  0.606  0.399  0.705  1.0
  O  O26  1  0.688  0.222  0.944  1.0
  O  O27  1  0.839  0.956  0.129  1.0
  O  O28  1  0.145  0.722  0.444  1.0
  O  O29  1  0.571  0.576  0.578  1.0
  O  O30  1  0.840  0.612  0.142  1.0
  O  O31  1  0.607  0.166  0.287  1.0
  O  O32  1  0.275  0.076  0.078  1.0
  O  O33  1  0.075  0.456  0.629  1.0
  O  O34  1  0.322  0.639  0.887  1.0
  O  O35  1  0.160  0.388  0.858  1.0
  O  O36  1  0.939  0.666  0.787  1.0
  O  O37  1  0.312  0.778  0.056  1.0
  O  O38  1  0.406  0.112  0.642  1.0
  O  O39  1  0.393  0.834  0.713  1.0
  O  O40  1  0.925  0.544  0.371  1.0
  O  O41  1  0.379  0.890  0.555  1.0
  O  O42  1  0.161  0.044  0.871  1.0
  O  O43  1  0.290  0.899  0.205  1.0
  O  O44  1  0.429  0.424  0.422  1.0
  O  O45  1  0.152  0.139  0.387  1.0
  O  O46  1  0.061  0.334  0.213  1.0
  O  O47  1  0.621  0.110  0.445  1.0
  O  O48  1  0.823  0.610  0.945  1.0
  O  O49  1  0.710  0.101  0.795  1.0
  O  O50  1  0.394  0.601  0.295  1.0
  O  O51  1  0.594  0.888  0.358  1.0
[/CIF]
.