The material described by MgV2(OF3)2 crystallizes in the triclinic P1 space group. Mg(1) is bonded in a 5-coordinate geometry to one O(2), one F(3), one F(4), one F(5), and one F(6) 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(5), and one F(6) atom to form distorted corner-sharing VO2F4 octahedra. The corner-sharing octahedral tilt angles range from 31-49°. In the second V site, V(2) is bonded to one O(1), one O(2), one F(2), one F(3), one F(4), and one F(6) atom to form corner-sharing VO2F4 octahedra. The corner-sharing octahedral tilt angles range from 31-49°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 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 planar geometry to one Mg(1), one V(1), and one V(2) atom. There are six inequivalent F sites. In the first F site, F(1) is bonded in a single-bond geometry to one V(1) atom. In the second F site, F(2) is bonded in a bent 150 degrees geometry to one V(1) and one V(2) atom. In the third F site, F(3) is bonded in a water-like geometry to one Mg(1) and one V(2) atom. In the fourth F site, F(4) is bonded in a bent 150 degrees geometry to one Mg(1) and one V(2) atom. In the fifth F site, F(5) is bonded in a bent 120 degrees geometry to one Mg(1) and one V(1) atom. In the sixth F site, F(6) is bonded in a T-shaped geometry to one Mg(1), one V(1), and one V(2) atom. is represented by the CIF file [CIF]
data_MgV2(OF3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.396
_cell_length_b   5.024
_cell_length_c   6.081
_cell_angle_alpha   89.857
_cell_angle_beta   116.743
_cell_angle_gamma   90.109
_symmetry_Int_Tables_number   1
_cell_volume   147.215
_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  0.744  0.487  0.665  1.0
  V  V1  1  0.055  0.985  0.042  1.0
  V  V2  1  0.465  0.492  1.000  1.0
  O  O3  1  0.352  0.808  0.103  1.0
  O  O4  1  0.154  0.320  0.905  1.0
  F  F5  1  0.121  0.148  0.327  1.0
  F  F6  1  0.844  0.692  0.100  1.0
  F  F7  1  0.405  0.623  0.686  1.0
  F  F8  1  0.641  0.373  0.337  1.0
  F  F9  1  0.875  0.851  0.702  1.0
  F  F10  1  0.677  0.221  0.895  1.0
[/CIF]
.
The material described by MgV2(OF3)2 crystallizes in the triclinic P1 space group. Mg(1) is bonded in a 5-coordinate geometry to one O(2), one F(3), one F(4), one F(5), and one F(6) 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(5), and one F(6) atom to form distorted corner-sharing VO2F4 octahedra. The corner-sharing octahedral tilt angles range from 31-49°. In the second V site, V(2) is bonded to one O(1), one O(2), one F(2), one F(3), one F(4), and one F(6) atom to form corner-sharing VO2F4 octahedra. The corner-sharing octahedral tilt angles range from 31-49°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 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 planar geometry to one Mg(1), one V(1), and one V(2) atom. There are six inequivalent F sites. In the first F site, F(1) is bonded in a single-bond geometry to one V(1) atom. In the second F site, F(2) is bonded in a bent 150 degrees geometry to one V(1) and one V(2) atom. In the third F site, F(3) is bonded in a water-like geometry to one Mg(1) and one V(2) atom. In the fourth F site, F(4) is bonded in a bent 150 degrees geometry to one Mg(1) and one V(2) atom. In the fifth F site, F(5) is bonded in a bent 120 degrees geometry to one Mg(1) and one V(1) atom. In the sixth F site, F(6) is bonded in a T-shaped geometry to one Mg(1), one V(1), and one V(2) atom. is represented by the CIF file [CIF]
data_MgV2(OF3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.396
_cell_length_b   5.024
_cell_length_c   6.081
_cell_angle_alpha   89.857
_cell_angle_beta   116.743
_cell_angle_gamma   90.109
_symmetry_Int_Tables_number   1
_cell_volume   147.215
_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  0.744  0.487  0.665  1.0
  V  V1  1  0.055  0.985  0.042  1.0
  V  V2  1  0.465  0.492  1.000  1.0
  O  O3  1  0.352  0.808  0.103  1.0
  O  O4  1  0.154  0.320  0.905  1.0
  F  F5  1  0.121  0.148  0.327  1.0
  F  F6  1  0.844  0.692  0.100  1.0
  F  F7  1  0.405  0.623  0.686  1.0
  F  F8  1  0.641  0.373  0.337  1.0
  F  F9  1  0.875  0.851  0.702  1.0
  F  F10  1  0.677  0.221  0.895  1.0
[/CIF]
.