The compound described by MgV2(OF)3 is beta Vanadium nitride-derived structured and crystallizes in the triclinic P1 space group. Mg(1) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(3), one F(1), one F(2), and one F(3) atom. 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 corner-sharing VO3F3 octahedra. The corner-sharing octahedral tilt angles range from 30-45°. 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 corner-sharing VO3F3 octahedra. The corner-sharing octahedral tilt angles range from 30-45°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted T-shaped geometry to one Mg(1), one V(1), and one V(2) atom. In the second O site, O(2) is bonded in a T-shaped geometry to one Mg(1), one V(1), and one V(2) 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 V(2) atom. There are three inequivalent F sites. In the first F site, F(1) is bonded in a distorted T-shaped geometry to one Mg(1), one V(1), and one V(2) atom. In the second F site, F(2) is bonded in a distorted trigonal planar geometry to one Mg(1), one V(1), and one V(2) atom. In the third F site, F(3) is bonded in a distorted trigonal planar geometry to one Mg(1), one V(1), and one V(2) atom. is represented by the CIF file [CIF]
data_MgV2(OF)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.161
_cell_length_b   5.452
_cell_length_c   5.093
_cell_angle_alpha   87.709
_cell_angle_beta   117.194
_cell_angle_gamma   64.525
_symmetry_Int_Tables_number   1
_cell_volume   109.966
_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  0.611  0.605  0.815  1.0
  V  V1  1  0.997  0.004  0.018  1.0
  V  V2  1  0.000  0.476  0.481  1.0
  O  O3  1  0.044  0.299  0.810  1.0
  O  O4  1  0.850  0.285  0.209  1.0
  O  O5  1  0.877  0.747  0.137  1.0
  F  F6  1  0.487  0.278  0.632  1.0
  F  F7  1  0.154  0.759  0.754  1.0
  F  F8  1  0.492  0.771  0.394  1.0
[/CIF]
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The compound described by MgV2(OF)3 is beta Vanadium nitride-derived structured and crystallizes in the triclinic P1 space group. Mg(1) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(3), one F(1), one F(2), and one F(3) atom. 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 corner-sharing VO3F3 octahedra. The corner-sharing octahedral tilt angles range from 30-45°. 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 corner-sharing VO3F3 octahedra. The corner-sharing octahedral tilt angles range from 30-45°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted T-shaped geometry to one Mg(1), one V(1), and one V(2) atom. In the second O site, O(2) is bonded in a T-shaped geometry to one Mg(1), one V(1), and one V(2) 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 V(2) atom. There are three inequivalent F sites. In the first F site, F(1) is bonded in a distorted T-shaped geometry to one Mg(1), one V(1), and one V(2) atom. In the second F site, F(2) is bonded in a distorted trigonal planar geometry to one Mg(1), one V(1), and one V(2) atom. In the third F site, F(3) is bonded in a distorted trigonal planar geometry to one Mg(1), one V(1), and one V(2) atom. is represented by the CIF file [CIF]
data_MgV2(OF)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.161
_cell_length_b   5.452
_cell_length_c   5.093
_cell_angle_alpha   87.709
_cell_angle_beta   117.194
_cell_angle_gamma   64.525
_symmetry_Int_Tables_number   1
_cell_volume   109.966
_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  0.611  0.605  0.815  1.0
  V  V1  1  0.997  0.004  0.018  1.0
  V  V2  1  0.000  0.476  0.481  1.0
  O  O3  1  0.044  0.299  0.810  1.0
  O  O4  1  0.850  0.285  0.209  1.0
  O  O5  1  0.877  0.747  0.137  1.0
  F  F6  1  0.487  0.278  0.632  1.0
  F  F7  1  0.154  0.759  0.754  1.0
  F  F8  1  0.492  0.771  0.394  1.0
[/CIF]
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