The material structure described by MgV2(PO5)2 crystallizes in the triclinic P1 space group. Mg(1) is bonded to one O(1), one O(2), one O(5), one O(6), one O(7), and one O(8) atom to form MgO6 octahedra that share corners with three equivalent V(1)O6 octahedra, corners with three equivalent V(2)O6 octahedra,  an edgeedge with one P(1)O4 tetrahedra, and  an edgeedge with one P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 41-52°. There are two inequivalent V sites. In the first V site, V(1) is bonded to one O(1), one O(10), one O(3), one O(4), one O(7), and one O(8) atom to form distorted VO6 octahedra that share corners with three equivalent Mg(1)O6 octahedra, corners with two equivalent P(1)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra, and  an edgeedge with one V(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 41-52°. In the second V site, V(2) is bonded to one O(2), one O(3), one O(4), one O(5), one O(6), and one O(9) atom to form distorted VO6 octahedra that share corners with three equivalent Mg(1)O6 octahedra, corners with two equivalent P(2)O4 tetrahedra, corners with three equivalent P(1)O4 tetrahedra, and  an edgeedge with one V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 42-52°. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(10), one O(3), one O(5), and one O(6) atom to form PO4 tetrahedra that share corners with two equivalent V(1)O6 octahedra, corners with three equivalent V(2)O6 octahedra, and  an edgeedge with one Mg(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 30-63°. In the second P site, P(2) is bonded to one O(4), one O(7), one O(8), and one O(9) atom to form PO4 tetrahedra that share corners with two equivalent V(2)O6 octahedra, corners with three equivalent V(1)O6 octahedra, and  an edgeedge with one Mg(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 30-63°. There are ten 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 bent 150 degrees geometry to one Mg(1) and one V(2) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one V(1), one V(2), and one P(1) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one V(1), one V(2), and one P(2) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Mg(1), one V(2), and one P(1) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Mg(1), one V(2), and one P(1) 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. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to one Mg(1), one V(1), and one P(2) atom. In the ninth O site, O(9) is bonded in a bent 150 degrees geometry to one V(2) and one P(2) atom. In the tenth O site, O(10) is bonded in a bent 150 degrees geometry to one V(1) and one P(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_MgV2(PO5)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.526
_cell_length_b   5.478
_cell_length_c   6.449
_cell_angle_alpha   81.095
_cell_angle_beta   81.106
_cell_angle_gamma   71.885
_symmetry_Int_Tables_number   1
_cell_volume   182.127
_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  0.490  0.517  0.507  1.0
  V  V1  1  0.160  0.188  0.299  1.0
  V  V2  1  0.821  0.845  0.715  1.0
  P  P3  1  0.219  0.243  0.771  1.0
  P  P4  1  0.761  0.791  0.242  1.0
  O  O5  1  0.341  0.378  0.296  1.0
  O  O6  1  0.642  0.653  0.718  1.0
  O  O7  1  0.088  0.117  0.634  1.0
  O  O8  1  0.892  0.917  0.379  1.0
  O  O9  1  0.150  0.543  0.708  1.0
  O  O10  1  0.516  0.170  0.702  1.0
  O  O11  1  0.831  0.491  0.306  1.0
  O  O12  1  0.465  0.862  0.312  1.0
  O  O13  1  0.830  0.869  0.011  1.0
  O  O14  1  0.149  0.166  0.003  1.0
[/CIF]
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The material structure described by MgV2(PO5)2 crystallizes in the triclinic P1 space group. Mg(1) is bonded to one O(1), one O(2), one O(5), one O(6), one O(7), and one O(8) atom to form MgO6 octahedra that share corners with three equivalent V(1)O6 octahedra, corners with three equivalent V(2)O6 octahedra,  an edgeedge with one P(1)O4 tetrahedra, and  an edgeedge with one P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 41-52°. There are two inequivalent V sites. In the first V site, V(1) is bonded to one O(1), one O(10), one O(3), one O(4), one O(7), and one O(8) atom to form distorted VO6 octahedra that share corners with three equivalent Mg(1)O6 octahedra, corners with two equivalent P(1)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra, and  an edgeedge with one V(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 41-52°. In the second V site, V(2) is bonded to one O(2), one O(3), one O(4), one O(5), one O(6), and one O(9) atom to form distorted VO6 octahedra that share corners with three equivalent Mg(1)O6 octahedra, corners with two equivalent P(2)O4 tetrahedra, corners with three equivalent P(1)O4 tetrahedra, and  an edgeedge with one V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 42-52°. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(10), one O(3), one O(5), and one O(6) atom to form PO4 tetrahedra that share corners with two equivalent V(1)O6 octahedra, corners with three equivalent V(2)O6 octahedra, and  an edgeedge with one Mg(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 30-63°. In the second P site, P(2) is bonded to one O(4), one O(7), one O(8), and one O(9) atom to form PO4 tetrahedra that share corners with two equivalent V(2)O6 octahedra, corners with three equivalent V(1)O6 octahedra, and  an edgeedge with one Mg(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 30-63°. There are ten 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 bent 150 degrees geometry to one Mg(1) and one V(2) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one V(1), one V(2), and one P(1) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one V(1), one V(2), and one P(2) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Mg(1), one V(2), and one P(1) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Mg(1), one V(2), and one P(1) 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. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to one Mg(1), one V(1), and one P(2) atom. In the ninth O site, O(9) is bonded in a bent 150 degrees geometry to one V(2) and one P(2) atom. In the tenth O site, O(10) is bonded in a bent 150 degrees geometry to one V(1) and one P(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_MgV2(PO5)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.526
_cell_length_b   5.478
_cell_length_c   6.449
_cell_angle_alpha   81.095
_cell_angle_beta   81.106
_cell_angle_gamma   71.885
_symmetry_Int_Tables_number   1
_cell_volume   182.127
_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  0.490  0.517  0.507  1.0
  V  V1  1  0.160  0.188  0.299  1.0
  V  V2  1  0.821  0.845  0.715  1.0
  P  P3  1  0.219  0.243  0.771  1.0
  P  P4  1  0.761  0.791  0.242  1.0
  O  O5  1  0.341  0.378  0.296  1.0
  O  O6  1  0.642  0.653  0.718  1.0
  O  O7  1  0.088  0.117  0.634  1.0
  O  O8  1  0.892  0.917  0.379  1.0
  O  O9  1  0.150  0.543  0.708  1.0
  O  O10  1  0.516  0.170  0.702  1.0
  O  O11  1  0.831  0.491  0.306  1.0
  O  O12  1  0.465  0.862  0.312  1.0
  O  O13  1  0.830  0.869  0.011  1.0
  O  O14  1  0.149  0.166  0.003  1.0
[/CIF]
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