The material structure described by MgVP2O7 crystallizes in the triclinic P1 space group. Mg(1) is bonded to one O(1), one O(2), one O(3), one O(6), and one O(7) atom to form distorted MgO5 square pyramids that share  a cornercorner with one P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra,  an edgeedge with one V(1)O6 octahedra,  an edgeedge with one P(1)O4 tetrahedra, and  a faceface with one V(1)O6 octahedra. V(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(6), and one O(7) atom to form distorted VO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra,  an edgeedge with one Mg(1)O5 square pyramid, and  a faceface with one Mg(1)O5 square pyramid. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(5), one O(6), and one O(7) atom to form PO4 tetrahedra that share corners with three equivalent V(1)O6 octahedra,  a cornercorner with one Mg(1)O5 square pyramid,  a cornercorner with one P(2)O4 tetrahedra, and  an edgeedge with one Mg(1)O5 square pyramid. The corner-sharing octahedral tilt angles range from 23-43°. In the second P site, P(2) is bonded to one O(2), one O(3), one O(4), and one O(5) atom to form PO4 tetrahedra that share corners with three equivalent V(1)O6 octahedra, corners with two equivalent Mg(1)O5 square pyramids, and  a cornercorner with one P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 22-52°. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal non-coplanar geometry to one Mg(1), one V(1), and one P(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Mg(1), one V(1), and one P(2) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Mg(1), one V(1), and one P(2) atom. In the fourth O site, O(4) is bonded in a bent 120 degrees geometry to one V(1) and one P(2) atom. In the fifth O site, O(5) is bonded in a bent 120 degrees geometry to one P(1) and one P(2) atom. In the sixth O site, O(6) is bonded in a distorted T-shaped geometry to one Mg(1), one V(1), and one P(1) atom. In the seventh O site, O(7) is bonded in a distorted T-shaped geometry to one Mg(1), one V(1), and one P(1) atom. is represented by the CIF file [CIF]
data_MgVP2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.885
_cell_length_b   5.141
_cell_length_c   4.908
_cell_angle_alpha   85.631
_cell_angle_beta   103.046
_cell_angle_gamma   77.207
_symmetry_Int_Tables_number   1
_cell_volume   139.813
_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  0.550  0.112  0.909  1.0
  V  V1  1  0.097  0.143  0.021  1.0
  P  P2  1  0.648  0.304  0.404  1.0
  P  P3  1  0.277  0.683  0.584  1.0
  O  O4  1  0.791  0.132  0.689  1.0
  O  O5  1  0.337  0.871  0.808  1.0
  O  O6  1  0.243  0.422  0.726  1.0
  O  O7  1  0.087  0.816  0.319  1.0
  O  O8  1  0.532  0.592  0.485  1.0
  O  O9  1  0.448  0.167  0.273  1.0
  O  O10  1  0.787  0.343  0.185  1.0
[/CIF]
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The material structure described by MgVP2O7 crystallizes in the triclinic P1 space group. Mg(1) is bonded to one O(1), one O(2), one O(3), one O(6), and one O(7) atom to form distorted MgO5 square pyramids that share  a cornercorner with one P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra,  an edgeedge with one V(1)O6 octahedra,  an edgeedge with one P(1)O4 tetrahedra, and  a faceface with one V(1)O6 octahedra. V(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(6), and one O(7) atom to form distorted VO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra,  an edgeedge with one Mg(1)O5 square pyramid, and  a faceface with one Mg(1)O5 square pyramid. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(5), one O(6), and one O(7) atom to form PO4 tetrahedra that share corners with three equivalent V(1)O6 octahedra,  a cornercorner with one Mg(1)O5 square pyramid,  a cornercorner with one P(2)O4 tetrahedra, and  an edgeedge with one Mg(1)O5 square pyramid. The corner-sharing octahedral tilt angles range from 23-43°. In the second P site, P(2) is bonded to one O(2), one O(3), one O(4), and one O(5) atom to form PO4 tetrahedra that share corners with three equivalent V(1)O6 octahedra, corners with two equivalent Mg(1)O5 square pyramids, and  a cornercorner with one P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 22-52°. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal non-coplanar geometry to one Mg(1), one V(1), and one P(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Mg(1), one V(1), and one P(2) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Mg(1), one V(1), and one P(2) atom. In the fourth O site, O(4) is bonded in a bent 120 degrees geometry to one V(1) and one P(2) atom. In the fifth O site, O(5) is bonded in a bent 120 degrees geometry to one P(1) and one P(2) atom. In the sixth O site, O(6) is bonded in a distorted T-shaped geometry to one Mg(1), one V(1), and one P(1) atom. In the seventh O site, O(7) is bonded in a distorted T-shaped geometry to one Mg(1), one V(1), and one P(1) atom. is represented by the CIF file [CIF]
data_MgVP2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.885
_cell_length_b   5.141
_cell_length_c   4.908
_cell_angle_alpha   85.631
_cell_angle_beta   103.046
_cell_angle_gamma   77.207
_symmetry_Int_Tables_number   1
_cell_volume   139.813
_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  0.550  0.112  0.909  1.0
  V  V1  1  0.097  0.143  0.021  1.0
  P  P2  1  0.648  0.304  0.404  1.0
  P  P3  1  0.277  0.683  0.584  1.0
  O  O4  1  0.791  0.132  0.689  1.0
  O  O5  1  0.337  0.871  0.808  1.0
  O  O6  1  0.243  0.422  0.726  1.0
  O  O7  1  0.087  0.816  0.319  1.0
  O  O8  1  0.532  0.592  0.485  1.0
  O  O9  1  0.448  0.167  0.273  1.0
  O  O10  1  0.787  0.343  0.185  1.0
[/CIF]
.