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 F(1), 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 12-22°. 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 12-22°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a linear geometry to one V(1) and one V(2) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to 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 bent 120 degrees geometry to one Mg(1) and 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 120 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 Crystallographic Information File (CIF) [CIF]
data_MgV2(OF3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.434
_cell_length_b   5.386
_cell_length_c   6.153
_cell_angle_alpha   88.461
_cell_angle_beta   117.713
_cell_angle_gamma   92.318
_symmetry_Int_Tables_number   1
_cell_volume   159.292
_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  0.532  0.253  0.557  1.0
  V  V1  1  0.037  0.970  0.003  1.0
  V  V2  1  0.473  0.484  0.993  1.0
  O  O3  1  0.269  0.768  0.010  1.0
  O  O4  1  0.215  0.270  0.947  1.0
  F  F5  1  0.195  0.070  0.341  1.0
  F  F6  1  0.791  0.726  0.060  1.0
  F  F7  1  0.375  0.532  0.649  1.0
  F  F8  1  0.653  0.434  0.348  1.0
  F  F9  1  0.781  0.972  0.655  1.0
  F  F10  1  0.712  0.233  0.947  1.0
[/CIF]
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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 F(1), 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 12-22°. 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 12-22°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a linear geometry to one V(1) and one V(2) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to 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 bent 120 degrees geometry to one Mg(1) and 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 120 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 Crystallographic Information File (CIF) [CIF]
data_MgV2(OF3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.434
_cell_length_b   5.386
_cell_length_c   6.153
_cell_angle_alpha   88.461
_cell_angle_beta   117.713
_cell_angle_gamma   92.318
_symmetry_Int_Tables_number   1
_cell_volume   159.292
_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  0.532  0.253  0.557  1.0
  V  V1  1  0.037  0.970  0.003  1.0
  V  V2  1  0.473  0.484  0.993  1.0
  O  O3  1  0.269  0.768  0.010  1.0
  O  O4  1  0.215  0.270  0.947  1.0
  F  F5  1  0.195  0.070  0.341  1.0
  F  F6  1  0.791  0.726  0.060  1.0
  F  F7  1  0.375  0.532  0.649  1.0
  F  F8  1  0.653  0.434  0.348  1.0
  F  F9  1  0.781  0.972  0.655  1.0
  F  F10  1  0.712  0.233  0.947  1.0
[/CIF]
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