The material described by MgV2(OF2)2 crystallizes in the triclinic P1 space group. Mg(1) is bonded in a 5-coordinate geometry to one O(2), one F(1), one F(2), one F(3), and one F(4) atom. There are two inequivalent V sites. In the first V site, V(1) is bonded to one O(1), one O(2), one F(1), one F(2), one F(3), and one F(4) atom to form corner-sharing VO2F4 octahedra. The corner-sharing octahedral tilt angles range from 18-45°. In the second V site, V(2) is bonded to one O(1), one O(2), one F(1), one F(2), one F(3), and one F(4) atom to form corner-sharing VO2F4 octahedra. The corner-sharing octahedral tilt angles range from 18-45°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 150 degrees geometry to one V(1) and one V(2) atom. In the second O site, O(2) is bonded in a distorted trigonal non-coplanar geometry to one Mg(1), one V(1), and one V(2) atom. There are four 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 T-shaped 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. In the fourth F site, F(4) 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 card [CIF]
data_MgV2(OF2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.259
_cell_length_b   5.472
_cell_length_c   5.252
_cell_angle_alpha   86.553
_cell_angle_beta   115.029
_cell_angle_gamma   60.351
_symmetry_Int_Tables_number   1
_cell_volume   111.824
_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  0.554  0.755  0.807  1.0
  V  V1  1  0.997  0.006  0.004  1.0
  V  V2  1  0.011  0.493  0.503  1.0
  O  O3  1  0.058  0.247  0.805  1.0
  O  O4  1  0.905  0.750  0.155  1.0
  F  F5  1  0.510  0.176  0.641  1.0
  F  F6  1  0.818  0.324  0.185  1.0
  F  F7  1  0.175  0.724  0.760  1.0
  F  F8  1  0.486  0.774  0.401  1.0
[/CIF]
.
The material described by MgV2(OF2)2 crystallizes in the triclinic P1 space group. Mg(1) is bonded in a 5-coordinate geometry to one O(2), one F(1), one F(2), one F(3), and one F(4) atom. There are two inequivalent V sites. In the first V site, V(1) is bonded to one O(1), one O(2), one F(1), one F(2), one F(3), and one F(4) atom to form corner-sharing VO2F4 octahedra. The corner-sharing octahedral tilt angles range from 18-45°. In the second V site, V(2) is bonded to one O(1), one O(2), one F(1), one F(2), one F(3), and one F(4) atom to form corner-sharing VO2F4 octahedra. The corner-sharing octahedral tilt angles range from 18-45°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 150 degrees geometry to one V(1) and one V(2) atom. In the second O site, O(2) is bonded in a distorted trigonal non-coplanar geometry to one Mg(1), one V(1), and one V(2) atom. There are four 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 T-shaped 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. In the fourth F site, F(4) 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 card [CIF]
data_MgV2(OF2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.259
_cell_length_b   5.472
_cell_length_c   5.252
_cell_angle_alpha   86.553
_cell_angle_beta   115.029
_cell_angle_gamma   60.351
_symmetry_Int_Tables_number   1
_cell_volume   111.824
_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  0.554  0.755  0.807  1.0
  V  V1  1  0.997  0.006  0.004  1.0
  V  V2  1  0.011  0.493  0.503  1.0
  O  O3  1  0.058  0.247  0.805  1.0
  O  O4  1  0.905  0.750  0.155  1.0
  F  F5  1  0.510  0.176  0.641  1.0
  F  F6  1  0.818  0.324  0.185  1.0
  F  F7  1  0.175  0.724  0.760  1.0
  F  F8  1  0.486  0.774  0.401  1.0
[/CIF]
.