The structure described by MgVP2O7 crystallizes in the triclinic P-1 space group. Mg(1) is bonded to one O(1), one O(3), one O(5), one O(7), and two equivalent O(4) atoms to form MgO6 octahedra that share corners with two equivalent P(1)O4 tetrahedra, corners with four equivalent P(2)O4 tetrahedra,  an edgeedge with one Mg(1)O6 octahedra, and edges with two equivalent V(1)O6 octahedra. V(1) is bonded to one O(1), one O(3), one O(5), one O(7), and two equivalent O(2) atoms to form distorted VO6 octahedra that share corners with two equivalent P(2)O4 tetrahedra, corners with four equivalent P(1)O4 tetrahedra,  an edgeedge with one V(1)O6 octahedra, and edges with two equivalent Mg(1)O6 octahedra. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(2), one O(3), and one O(6) atom to form PO4 tetrahedra that share corners with two equivalent Mg(1)O6 octahedra, corners with four equivalent V(1)O6 octahedra, and  a cornercorner with one P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 44-63°. In the second P site, P(2) is bonded to one O(4), one O(5), one O(6), and one O(7) atom to form PO4 tetrahedra that share corners with two equivalent V(1)O6 octahedra, corners with four equivalent Mg(1)O6 octahedra, and  a cornercorner with one P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 39-65°. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar 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 two equivalent V(1) and one P(1) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Mg(1), one V(1), and one P(1) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to two equivalent Mg(1) and one P(2) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Mg(1), one V(1), and one P(2) atom. In the sixth O site, O(6) is bonded in a linear geometry to one P(1) and one P(2) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Mg(1), one V(1), and one P(2) atom. is represented by the CIF card [CIF]
data_MgVP2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.385
_cell_length_b   6.597
_cell_length_c   7.478
_cell_angle_alpha   80.266
_cell_angle_beta   83.912
_cell_angle_gamma   72.622
_symmetry_Int_Tables_number   1
_cell_volume   249.436
_cell_formula_units_Z   2
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  0.317  0.652  0.652  1.0
  Mg  Mg1  1  0.683  0.348  0.348  1.0
  O  O2  1  0.095  0.686  0.913  1.0
  O  O3  1  0.905  0.314  0.087  1.0
  O  O4  1  0.370  0.850  0.073  1.0
  O  O5  1  0.630  0.150  0.927  1.0
  O  O6  1  0.375  0.461  0.175  1.0
  O  O7  1  0.625  0.539  0.825  1.0
  O  O8  1  0.615  0.653  0.428  1.0
  O  O9  1  0.385  0.347  0.572  1.0
  O  O10  1  0.061  0.212  0.434  1.0
  O  O11  1  0.939  0.788  0.566  1.0
  O  O12  1  0.028  0.250  0.771  1.0
  O  O13  1  0.972  0.750  0.229  1.0
  O  O14  1  0.629  0.046  0.337  1.0
  O  O15  1  0.371  0.954  0.663  1.0
  P  P16  1  0.216  0.685  0.090  1.0
  P  P17  1  0.784  0.315  0.910  1.0
  P  P18  1  0.220  0.189  0.599  1.0
  P  P19  1  0.780  0.811  0.401  1.0
  V  V20  1  0.310  0.160  0.161  1.0
  V  V21  1  0.691  0.840  0.839  1.0
[/CIF]
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The structure described by MgVP2O7 crystallizes in the triclinic P-1 space group. Mg(1) is bonded to one O(1), one O(3), one O(5), one O(7), and two equivalent O(4) atoms to form MgO6 octahedra that share corners with two equivalent P(1)O4 tetrahedra, corners with four equivalent P(2)O4 tetrahedra,  an edgeedge with one Mg(1)O6 octahedra, and edges with two equivalent V(1)O6 octahedra. V(1) is bonded to one O(1), one O(3), one O(5), one O(7), and two equivalent O(2) atoms to form distorted VO6 octahedra that share corners with two equivalent P(2)O4 tetrahedra, corners with four equivalent P(1)O4 tetrahedra,  an edgeedge with one V(1)O6 octahedra, and edges with two equivalent Mg(1)O6 octahedra. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(2), one O(3), and one O(6) atom to form PO4 tetrahedra that share corners with two equivalent Mg(1)O6 octahedra, corners with four equivalent V(1)O6 octahedra, and  a cornercorner with one P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 44-63°. In the second P site, P(2) is bonded to one O(4), one O(5), one O(6), and one O(7) atom to form PO4 tetrahedra that share corners with two equivalent V(1)O6 octahedra, corners with four equivalent Mg(1)O6 octahedra, and  a cornercorner with one P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 39-65°. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar 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 two equivalent V(1) and one P(1) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Mg(1), one V(1), and one P(1) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to two equivalent Mg(1) and one P(2) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Mg(1), one V(1), and one P(2) atom. In the sixth O site, O(6) is bonded in a linear geometry to one P(1) and one P(2) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Mg(1), one V(1), and one P(2) atom. is represented by the CIF card [CIF]
data_MgVP2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.385
_cell_length_b   6.597
_cell_length_c   7.478
_cell_angle_alpha   80.266
_cell_angle_beta   83.912
_cell_angle_gamma   72.622
_symmetry_Int_Tables_number   1
_cell_volume   249.436
_cell_formula_units_Z   2
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  0.317  0.652  0.652  1.0
  Mg  Mg1  1  0.683  0.348  0.348  1.0
  O  O2  1  0.095  0.686  0.913  1.0
  O  O3  1  0.905  0.314  0.087  1.0
  O  O4  1  0.370  0.850  0.073  1.0
  O  O5  1  0.630  0.150  0.927  1.0
  O  O6  1  0.375  0.461  0.175  1.0
  O  O7  1  0.625  0.539  0.825  1.0
  O  O8  1  0.615  0.653  0.428  1.0
  O  O9  1  0.385  0.347  0.572  1.0
  O  O10  1  0.061  0.212  0.434  1.0
  O  O11  1  0.939  0.788  0.566  1.0
  O  O12  1  0.028  0.250  0.771  1.0
  O  O13  1  0.972  0.750  0.229  1.0
  O  O14  1  0.629  0.046  0.337  1.0
  O  O15  1  0.371  0.954  0.663  1.0
  P  P16  1  0.216  0.685  0.090  1.0
  P  P17  1  0.784  0.315  0.910  1.0
  P  P18  1  0.220  0.189  0.599  1.0
  P  P19  1  0.780  0.811  0.401  1.0
  V  V20  1  0.310  0.160  0.161  1.0
  V  V21  1  0.691  0.840  0.839  1.0
[/CIF]
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