The material described by MgVP2O7 crystallizes in the monoclinic C2 space group. Mg(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form MgO6 octahedra that share corners with six equivalent P(1)O4 tetrahedra and edges with three equivalent V(1)O6 octahedra. V(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form distorted VO6 octahedra that share corners with six equivalent P(1)O4 tetrahedra and edges with three equivalent Mg(1)O6 octahedra. P(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form PO4 tetrahedra that share corners with three equivalent Mg(1)O6 octahedra, corners with three equivalent V(1)O6 octahedra, and  a cornercorner with one P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 43-64°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate 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(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 linear geometry to two equivalent P(1) atoms. is represented by the CIF file [CIF]
data_MgVP2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.383
_cell_length_b   5.383
_cell_length_c   4.557
_cell_angle_alpha   82.711
_cell_angle_beta   97.289
_cell_angle_gamma   75.348
_symmetry_Int_Tables_number   1
_cell_volume   124.950
_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  0.768  0.768  0.000  1.0
  V  V1  1  0.142  0.142  0.000  1.0
  P  P2  1  0.672  0.234  0.408  1.0
  P  P3  1  0.234  0.672  0.592  1.0
  O  O4  1  0.826  0.079  0.711  1.0
  O  O5  1  0.386  0.826  0.773  1.0
  O  O6  1  0.068  0.543  0.778  1.0
  O  O7  1  0.079  0.826  0.289  1.0
  O  O8  1  0.441  0.441  0.500  1.0
  O  O9  1  0.543  0.068  0.222  1.0
  O  O10  1  0.826  0.385  0.227  1.0
[/CIF]
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The material described by MgVP2O7 crystallizes in the monoclinic C2 space group. Mg(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form MgO6 octahedra that share corners with six equivalent P(1)O4 tetrahedra and edges with three equivalent V(1)O6 octahedra. V(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form distorted VO6 octahedra that share corners with six equivalent P(1)O4 tetrahedra and edges with three equivalent Mg(1)O6 octahedra. P(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form PO4 tetrahedra that share corners with three equivalent Mg(1)O6 octahedra, corners with three equivalent V(1)O6 octahedra, and  a cornercorner with one P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 43-64°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate 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(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 linear geometry to two equivalent P(1) atoms. is represented by the CIF file [CIF]
data_MgVP2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.383
_cell_length_b   5.383
_cell_length_c   4.557
_cell_angle_alpha   82.711
_cell_angle_beta   97.289
_cell_angle_gamma   75.348
_symmetry_Int_Tables_number   1
_cell_volume   124.950
_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  0.768  0.768  0.000  1.0
  V  V1  1  0.142  0.142  0.000  1.0
  P  P2  1  0.672  0.234  0.408  1.0
  P  P3  1  0.234  0.672  0.592  1.0
  O  O4  1  0.826  0.079  0.711  1.0
  O  O5  1  0.386  0.826  0.773  1.0
  O  O6  1  0.068  0.543  0.778  1.0
  O  O7  1  0.079  0.826  0.289  1.0
  O  O8  1  0.441  0.441  0.500  1.0
  O  O9  1  0.543  0.068  0.222  1.0
  O  O10  1  0.826  0.385  0.227  1.0
[/CIF]
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