The material described by MgV2(PO5)2 crystallizes in the triclinic P-1 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 four equivalent P(1)O4 tetrahedra, corners with two equivalent V(1)O5 trigonal bipyramids, and edges with two equivalent V(1)O5 trigonal bipyramids. V(1) is bonded to one O(1), one O(2), one O(3), one O(4), and one O(5) atom to form distorted VO5 trigonal bipyramids that share  a cornercorner with one Mg(1)O6 octahedra, corners with four equivalent P(1)O4 tetrahedra, and  an edgeedge with one Mg(1)O6 octahedra. The corner-sharing octahedral tilt angles are 48°. P(1) 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 two equivalent Mg(1)O6 octahedra and corners with four equivalent V(1)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 54-56°. There are five inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 120 degrees geometry to one Mg(1) and one V(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(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 bent 150 degrees geometry to one V(1) and one P(1) atom. In the fifth O site, O(5) is bonded in a distorted bent 150 degrees geometry to one V(1) and one P(1) atom. is represented by the CIF card [CIF]
data_MgV2(PO5)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.731
_cell_length_b   6.364
_cell_length_c   6.367
_cell_angle_alpha   91.275
_cell_angle_beta   93.139
_cell_angle_gamma   86.296
_symmetry_Int_Tables_number   1
_cell_volume   190.966
_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  0.000  0.500  0.000  1.0
  V  V1  1  0.414  0.748  0.754  1.0
  V  V2  1  0.586  0.252  0.246  1.0
  P  P3  1  0.500  0.248  0.749  1.0
  P  P4  1  0.500  0.752  0.251  1.0
  O  O5  1  0.239  0.296  0.204  1.0
  O  O6  1  0.717  0.263  0.944  1.0
  O  O7  1  0.761  0.704  0.796  1.0
  O  O8  1  0.717  0.555  0.241  1.0
  O  O9  1  0.283  0.737  0.056  1.0
  O  O10  1  0.331  0.052  0.764  1.0
  O  O11  1  0.283  0.445  0.759  1.0
  O  O12  1  0.669  0.948  0.236  1.0
  O  O13  1  0.667  0.253  0.550  1.0
  O  O14  1  0.333  0.747  0.450  1.0
[/CIF]
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The material described by MgV2(PO5)2 crystallizes in the triclinic P-1 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 four equivalent P(1)O4 tetrahedra, corners with two equivalent V(1)O5 trigonal bipyramids, and edges with two equivalent V(1)O5 trigonal bipyramids. V(1) is bonded to one O(1), one O(2), one O(3), one O(4), and one O(5) atom to form distorted VO5 trigonal bipyramids that share  a cornercorner with one Mg(1)O6 octahedra, corners with four equivalent P(1)O4 tetrahedra, and  an edgeedge with one Mg(1)O6 octahedra. The corner-sharing octahedral tilt angles are 48°. P(1) 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 two equivalent Mg(1)O6 octahedra and corners with four equivalent V(1)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 54-56°. There are five inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 120 degrees geometry to one Mg(1) and one V(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(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 bent 150 degrees geometry to one V(1) and one P(1) atom. In the fifth O site, O(5) is bonded in a distorted bent 150 degrees geometry to one V(1) and one P(1) atom. is represented by the CIF card [CIF]
data_MgV2(PO5)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.731
_cell_length_b   6.364
_cell_length_c   6.367
_cell_angle_alpha   91.275
_cell_angle_beta   93.139
_cell_angle_gamma   86.296
_symmetry_Int_Tables_number   1
_cell_volume   190.966
_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  0.000  0.500  0.000  1.0
  V  V1  1  0.414  0.748  0.754  1.0
  V  V2  1  0.586  0.252  0.246  1.0
  P  P3  1  0.500  0.248  0.749  1.0
  P  P4  1  0.500  0.752  0.251  1.0
  O  O5  1  0.239  0.296  0.204  1.0
  O  O6  1  0.717  0.263  0.944  1.0
  O  O7  1  0.761  0.704  0.796  1.0
  O  O8  1  0.717  0.555  0.241  1.0
  O  O9  1  0.283  0.737  0.056  1.0
  O  O10  1  0.331  0.052  0.764  1.0
  O  O11  1  0.283  0.445  0.759  1.0
  O  O12  1  0.669  0.948  0.236  1.0
  O  O13  1  0.667  0.253  0.550  1.0
  O  O14  1  0.333  0.747  0.450  1.0
[/CIF]
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