The structure described by MgV2(PO5)2 crystallizes in the monoclinic C2/m space group. Mg(1) is bonded to two equivalent O(1) and four equivalent O(3) atoms to form MgO6 octahedra that share corners with six equivalent V(1)O6 octahedra and edges with two equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 42-52°. V(1) is bonded to one O(1), one O(4), two equivalent O(2), and two equivalent O(3) atoms to form distorted VO6 octahedra that share corners with three equivalent Mg(1)O6 octahedra, corners with five equivalent P(1)O4 tetrahedra, and  an edgeedge with one V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 42-52°. P(1) is bonded to one O(2), one O(4), and two equivalent O(3) atoms to form PO4 tetrahedra that share corners with five equivalent V(1)O6 octahedra and  an edgeedge with one Mg(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 29-63°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 150 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 two equivalent V(1) and one P(1) 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(1) atom. In the fourth O site, O(4) is bonded in a 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   5.505
_cell_length_b   5.505
_cell_length_c   6.446
_cell_angle_alpha   81.024
_cell_angle_beta   81.024
_cell_angle_gamma   71.832
_symmetry_Int_Tables_number   1
_cell_volume   182.091
_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  0.500  0.500  0.500  1.0
  V  V1  1  0.172  0.172  0.292  1.0
  V  V2  1  0.828  0.828  0.708  1.0
  P  P3  1  0.227  0.227  0.764  1.0
  P  P4  1  0.773  0.773  0.236  1.0
  O  O5  1  0.357  0.357  0.288  1.0
  O  O6  1  0.643  0.643  0.712  1.0
  O  O7  1  0.099  0.099  0.627  1.0
  O  O8  1  0.901  0.901  0.373  1.0
  O  O9  1  0.156  0.525  0.697  1.0
  O  O10  1  0.525  0.156  0.697  1.0
  O  O11  1  0.844  0.475  0.303  1.0
  O  O12  1  0.475  0.844  0.303  1.0
  O  O13  1  0.846  0.846  0.004  1.0
  O  O14  1  0.154  0.154  0.997  1.0
[/CIF]
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The structure described by MgV2(PO5)2 crystallizes in the monoclinic C2/m space group. Mg(1) is bonded to two equivalent O(1) and four equivalent O(3) atoms to form MgO6 octahedra that share corners with six equivalent V(1)O6 octahedra and edges with two equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 42-52°. V(1) is bonded to one O(1), one O(4), two equivalent O(2), and two equivalent O(3) atoms to form distorted VO6 octahedra that share corners with three equivalent Mg(1)O6 octahedra, corners with five equivalent P(1)O4 tetrahedra, and  an edgeedge with one V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 42-52°. P(1) is bonded to one O(2), one O(4), and two equivalent O(3) atoms to form PO4 tetrahedra that share corners with five equivalent V(1)O6 octahedra and  an edgeedge with one Mg(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 29-63°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 150 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 two equivalent V(1) and one P(1) 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(1) atom. In the fourth O site, O(4) is bonded in a 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   5.505
_cell_length_b   5.505
_cell_length_c   6.446
_cell_angle_alpha   81.024
_cell_angle_beta   81.024
_cell_angle_gamma   71.832
_symmetry_Int_Tables_number   1
_cell_volume   182.091
_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  0.500  0.500  0.500  1.0
  V  V1  1  0.172  0.172  0.292  1.0
  V  V2  1  0.828  0.828  0.708  1.0
  P  P3  1  0.227  0.227  0.764  1.0
  P  P4  1  0.773  0.773  0.236  1.0
  O  O5  1  0.357  0.357  0.288  1.0
  O  O6  1  0.643  0.643  0.712  1.0
  O  O7  1  0.099  0.099  0.627  1.0
  O  O8  1  0.901  0.901  0.373  1.0
  O  O9  1  0.156  0.525  0.697  1.0
  O  O10  1  0.525  0.156  0.697  1.0
  O  O11  1  0.844  0.475  0.303  1.0
  O  O12  1  0.475  0.844  0.303  1.0
  O  O13  1  0.846  0.846  0.004  1.0
  O  O14  1  0.154  0.154  0.997  1.0
[/CIF]
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