The material structure described by MgV2(O2F)2 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 O(4), one F(1), and one F(2) 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 O(4), one F(1), and one F(2) atom to form corner-sharing VO4F2 octahedra. The corner-sharing octahedral tilt angles range from 24-44°. In the second V site, V(2) is bonded to one O(1), one O(2), one O(3), one O(4), one F(1), and one F(2) atom to form distorted corner-sharing VO4F2 octahedra. The corner-sharing octahedral tilt angles range from 24-44°. There are four 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. In the fourth O site, O(4) is bonded in a distorted T-shaped geometry to one Mg(1), one V(1), and one V(2) atom. There are two 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. is represented by the CIF file [CIF]
data_MgV2(O2F)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.146
_cell_length_b   5.532
_cell_length_c   5.113
_cell_angle_alpha   119.630
_cell_angle_beta   61.500
_cell_angle_gamma   118.489
_symmetry_Int_Tables_number   1
_cell_volume   105.511
_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  0.017  0.043  0.010  1.0
  V  V1  1  0.709  0.167  0.757  1.0
  V  V2  1  0.273  0.673  0.206  1.0
  O  O3  1  0.036  0.381  0.886  1.0
  O  O4  1  0.429  0.373  0.070  1.0
  O  O5  1  0.335  0.892  0.585  1.0
  O  O6  1  0.597  0.888  0.956  1.0
  F  F7  1  0.854  0.363  0.448  1.0
  F  F8  1  0.968  0.897  0.323  1.0
[/CIF]
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The material structure described by MgV2(O2F)2 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 O(4), one F(1), and one F(2) 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 O(4), one F(1), and one F(2) atom to form corner-sharing VO4F2 octahedra. The corner-sharing octahedral tilt angles range from 24-44°. In the second V site, V(2) is bonded to one O(1), one O(2), one O(3), one O(4), one F(1), and one F(2) atom to form distorted corner-sharing VO4F2 octahedra. The corner-sharing octahedral tilt angles range from 24-44°. There are four 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. In the fourth O site, O(4) is bonded in a distorted T-shaped geometry to one Mg(1), one V(1), and one V(2) atom. There are two 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. is represented by the CIF file [CIF]
data_MgV2(O2F)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.146
_cell_length_b   5.532
_cell_length_c   5.113
_cell_angle_alpha   119.630
_cell_angle_beta   61.500
_cell_angle_gamma   118.489
_symmetry_Int_Tables_number   1
_cell_volume   105.511
_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  0.017  0.043  0.010  1.0
  V  V1  1  0.709  0.167  0.757  1.0
  V  V2  1  0.273  0.673  0.206  1.0
  O  O3  1  0.036  0.381  0.886  1.0
  O  O4  1  0.429  0.373  0.070  1.0
  O  O5  1  0.335  0.892  0.585  1.0
  O  O6  1  0.597  0.888  0.956  1.0
  F  F7  1  0.854  0.363  0.448  1.0
  F  F8  1  0.968  0.897  0.323  1.0
[/CIF]
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