The material described by MgVP2O7 crystallizes in the triclinic P-1 space group. Mg(1) is bonded to one O(2), one O(3), one O(4), and two equivalent O(5) atoms to form MgO5 trigonal bipyramids that share corners with three equivalent V(1)O6 octahedra, corners with two equivalent P(2)O4 tetrahedra, corners with three equivalent P(1)O4 tetrahedra, and  an edgeedge with one Mg(1)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 60-71°. V(1) is bonded to one O(2), one O(3), one O(4), one O(7), and two equivalent O(6) atoms to form distorted VO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra, corners with three equivalent Mg(1)O5 trigonal bipyramids, and  an edgeedge with one V(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(5), and one O(6) atom to form PO4 tetrahedra that share corners with three equivalent V(1)O6 octahedra,  a cornercorner with one P(2)O4 tetrahedra, and corners with three equivalent Mg(1)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 49-61°. In the second P site, P(2) is bonded to one O(1), one O(3), one O(4), and one O(7) atom to form PO4 tetrahedra that share corners with three equivalent V(1)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra, and corners with two equivalent Mg(1)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 40-63°. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 120 degrees geometry to one P(1) and one P(2) 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(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(2) atom. In the fourth O site, O(4) is bonded in a distorted trigonal non-coplanar geometry to one Mg(1), one V(1), and one P(2) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to two equivalent Mg(1) and one P(1) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to two equivalent V(1) and one P(1) atom. In the seventh O site, O(7) is bonded in a distorted bent 150 degrees geometry to 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   6.464
_cell_length_b   6.595
_cell_length_c   6.709
_cell_angle_alpha   81.656
_cell_angle_beta   64.601
_cell_angle_gamma   80.652
_symmetry_Int_Tables_number   1
_cell_volume   254.052
_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  0.700  0.154  0.865  1.0
  Mg  Mg1  1  0.300  0.846  0.135  1.0
  O  O2  1  0.401  0.242  0.515  1.0
  O  O3  1  0.599  0.758  0.485  1.0
  O  O4  1  0.926  0.989  0.252  1.0
  O  O5  1  0.074  0.011  0.748  1.0
  O  O6  1  0.726  0.399  0.624  1.0
  O  O7  1  0.274  0.601  0.376  1.0
  O  O8  1  0.394  0.644  0.875  1.0
  O  O9  1  0.606  0.356  0.125  1.0
  O  O10  1  0.395  0.066  0.865  1.0
  O  O11  1  0.605  0.934  0.135  1.0
  O  O12  1  0.071  0.349  0.869  1.0
  O  O13  1  0.929  0.651  0.131  1.0
  O  O14  1  0.806  0.731  0.732  1.0
  O  O15  1  0.194  0.269  0.268  1.0
  P  P16  1  0.770  0.840  0.242  1.0
  P  P17  1  0.230  0.160  0.758  1.0
  P  P18  1  0.359  0.378  0.309  1.0
  P  P19  1  0.641  0.622  0.691  1.0
  V  V20  1  0.889  0.331  0.229  1.0
  V  V21  1  0.111  0.669  0.771  1.0
[/CIF]
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The material described by MgVP2O7 crystallizes in the triclinic P-1 space group. Mg(1) is bonded to one O(2), one O(3), one O(4), and two equivalent O(5) atoms to form MgO5 trigonal bipyramids that share corners with three equivalent V(1)O6 octahedra, corners with two equivalent P(2)O4 tetrahedra, corners with three equivalent P(1)O4 tetrahedra, and  an edgeedge with one Mg(1)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 60-71°. V(1) is bonded to one O(2), one O(3), one O(4), one O(7), and two equivalent O(6) atoms to form distorted VO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra, corners with three equivalent Mg(1)O5 trigonal bipyramids, and  an edgeedge with one V(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(5), and one O(6) atom to form PO4 tetrahedra that share corners with three equivalent V(1)O6 octahedra,  a cornercorner with one P(2)O4 tetrahedra, and corners with three equivalent Mg(1)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 49-61°. In the second P site, P(2) is bonded to one O(1), one O(3), one O(4), and one O(7) atom to form PO4 tetrahedra that share corners with three equivalent V(1)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra, and corners with two equivalent Mg(1)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 40-63°. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 120 degrees geometry to one P(1) and one P(2) 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(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(2) atom. In the fourth O site, O(4) is bonded in a distorted trigonal non-coplanar geometry to one Mg(1), one V(1), and one P(2) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to two equivalent Mg(1) and one P(1) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to two equivalent V(1) and one P(1) atom. In the seventh O site, O(7) is bonded in a distorted bent 150 degrees geometry to 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   6.464
_cell_length_b   6.595
_cell_length_c   6.709
_cell_angle_alpha   81.656
_cell_angle_beta   64.601
_cell_angle_gamma   80.652
_symmetry_Int_Tables_number   1
_cell_volume   254.052
_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  0.700  0.154  0.865  1.0
  Mg  Mg1  1  0.300  0.846  0.135  1.0
  O  O2  1  0.401  0.242  0.515  1.0
  O  O3  1  0.599  0.758  0.485  1.0
  O  O4  1  0.926  0.989  0.252  1.0
  O  O5  1  0.074  0.011  0.748  1.0
  O  O6  1  0.726  0.399  0.624  1.0
  O  O7  1  0.274  0.601  0.376  1.0
  O  O8  1  0.394  0.644  0.875  1.0
  O  O9  1  0.606  0.356  0.125  1.0
  O  O10  1  0.395  0.066  0.865  1.0
  O  O11  1  0.605  0.934  0.135  1.0
  O  O12  1  0.071  0.349  0.869  1.0
  O  O13  1  0.929  0.651  0.131  1.0
  O  O14  1  0.806  0.731  0.732  1.0
  O  O15  1  0.194  0.269  0.268  1.0
  P  P16  1  0.770  0.840  0.242  1.0
  P  P17  1  0.230  0.160  0.758  1.0
  P  P18  1  0.359  0.378  0.309  1.0
  P  P19  1  0.641  0.622  0.691  1.0
  V  V20  1  0.889  0.331  0.229  1.0
  V  V21  1  0.111  0.669  0.771  1.0
[/CIF]
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