The material described by MgV2(OF)3 is beta Vanadium nitride-derived structured and crystallizes in the triclinic P1 space group. Mg(1) is bonded to one O(1), one O(2), one O(3), one F(1), one F(2), and one F(3) atom to form distorted MgO3F3 octahedra that share corners with three equivalent V(2)O3F3 octahedra, edges with three equivalent V(1)O3F3 octahedra, and  a faceface with one V(2)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 53-57°. There are two inequivalent V sites. In the first V site, V(1) is bonded to one O(1), one O(2), one O(3), one F(1), one F(2), and one F(3) atom to form VO3F3 octahedra that share corners with six equivalent V(2)O3F3 octahedra and edges with three equivalent Mg(1)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 25-47°. In the second V site, V(2) is bonded to one O(1), one O(2), one O(3), one F(1), one F(2), and one F(3) atom to form distorted VO3F3 octahedra that share corners with three equivalent Mg(1)O3F3 octahedra, corners with six equivalent V(1)O3F3 octahedra, and  a faceface with one Mg(1)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 25-57°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Mg(1), one V(1), and one V(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 V(2) atom. In the third O site, O(3) is bonded in a T-shaped geometry to one Mg(1), one V(1), and one V(2) atom. There are three inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal planar geometry to one Mg(1), one V(1), and one V(2) atom. In the second F site, F(2) is bonded in a 3-coordinate geometry to one Mg(1), one V(1), and one V(2) atom. In the third F site, F(3) is bonded in a T-shaped geometry to one Mg(1), one V(1), and one V(2) atom. is represented by the CIF card [CIF]
data_MgV2(OF)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.282
_cell_length_b   5.513
_cell_length_c   5.116
_cell_angle_alpha   84.656
_cell_angle_beta   118.499
_cell_angle_gamma   64.420
_symmetry_Int_Tables_number   1
_cell_volume   109.373
_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  0.603  0.097  0.291  1.0
  V  V1  1  0.999  0.022  0.016  1.0
  V  V2  1  0.992  0.471  0.471  1.0
  O  O3  1  0.143  0.256  0.871  1.0
  O  O4  1  0.845  0.272  0.228  1.0
  O  O5  1  0.893  0.773  0.186  1.0
  F  F6  1  0.481  0.254  0.583  1.0
  F  F7  1  0.053  0.804  0.739  1.0
  F  F8  1  0.517  0.763  0.378  1.0
[/CIF]
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The material described by MgV2(OF)3 is beta Vanadium nitride-derived structured and crystallizes in the triclinic P1 space group. Mg(1) is bonded to one O(1), one O(2), one O(3), one F(1), one F(2), and one F(3) atom to form distorted MgO3F3 octahedra that share corners with three equivalent V(2)O3F3 octahedra, edges with three equivalent V(1)O3F3 octahedra, and  a faceface with one V(2)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 53-57°. There are two inequivalent V sites. In the first V site, V(1) is bonded to one O(1), one O(2), one O(3), one F(1), one F(2), and one F(3) atom to form VO3F3 octahedra that share corners with six equivalent V(2)O3F3 octahedra and edges with three equivalent Mg(1)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 25-47°. In the second V site, V(2) is bonded to one O(1), one O(2), one O(3), one F(1), one F(2), and one F(3) atom to form distorted VO3F3 octahedra that share corners with three equivalent Mg(1)O3F3 octahedra, corners with six equivalent V(1)O3F3 octahedra, and  a faceface with one Mg(1)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 25-57°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Mg(1), one V(1), and one V(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 V(2) atom. In the third O site, O(3) is bonded in a T-shaped geometry to one Mg(1), one V(1), and one V(2) atom. There are three inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal planar geometry to one Mg(1), one V(1), and one V(2) atom. In the second F site, F(2) is bonded in a 3-coordinate geometry to one Mg(1), one V(1), and one V(2) atom. In the third F site, F(3) is bonded in a T-shaped geometry to one Mg(1), one V(1), and one V(2) atom. is represented by the CIF card [CIF]
data_MgV2(OF)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.282
_cell_length_b   5.513
_cell_length_c   5.116
_cell_angle_alpha   84.656
_cell_angle_beta   118.499
_cell_angle_gamma   64.420
_symmetry_Int_Tables_number   1
_cell_volume   109.373
_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  0.603  0.097  0.291  1.0
  V  V1  1  0.999  0.022  0.016  1.0
  V  V2  1  0.992  0.471  0.471  1.0
  O  O3  1  0.143  0.256  0.871  1.0
  O  O4  1  0.845  0.272  0.228  1.0
  O  O5  1  0.893  0.773  0.186  1.0
  F  F6  1  0.481  0.254  0.583  1.0
  F  F7  1  0.053  0.804  0.739  1.0
  F  F8  1  0.517  0.763  0.378  1.0
[/CIF]
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