The structure described by MgV2(OF3)2 crystallizes in the triclinic P1 space group. Mg(1) is bonded to one F(1), one F(3), one F(4), and one F(6) atom to form distorted MgF4 tetrahedra that share corners with two equivalent V(1)O2F4 octahedra and corners with two equivalent V(2)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 46-56°. 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 VO2F4 octahedra that share corners with four equivalent V(2)O2F4 octahedra and corners with two equivalent Mg(1)F4 tetrahedra. The corner-sharing octahedral tilt angles are 39°. 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(5) atom to form VO2F4 octahedra that share corners with four equivalent V(1)O2F4 octahedra and corners with two equivalent Mg(1)F4 tetrahedra. The corner-sharing octahedral tilt angles are 39°. 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 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 bent 120 degrees 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 150 degrees geometry to one V(1) and one V(2) atom. In the sixth F site, F(6) is bonded in a bent 120 degrees geometry to one Mg(1) and one V(1) atom. is represented by the CIF file [CIF]
data_MgV2(OF3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.670
_cell_length_b   7.326
_cell_length_c   4.797
_cell_angle_alpha   72.710
_cell_angle_beta   89.993
_cell_angle_gamma   71.372
_symmetry_Int_Tables_number   1
_cell_volume   147.690
_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  0.752  0.999  0.252  1.0
  V  V1  1  0.036  0.392  0.025  1.0
  V  V2  1  0.428  0.607  0.476  1.0
  O  O3  1  0.201  0.590  0.750  1.0
  O  O4  1  0.792  0.409  0.750  1.0
  F  F5  1  0.395  0.174  0.991  1.0
  F  F6  1  0.319  0.405  0.337  1.0
  F  F7  1  0.118  0.820  0.172  1.0
  F  F8  1  0.569  0.824  0.510  1.0
  F  F9  1  0.725  0.593  0.164  1.0
  F  F10  1  0.939  0.179  0.329  1.0
[/CIF]
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The structure described by MgV2(OF3)2 crystallizes in the triclinic P1 space group. Mg(1) is bonded to one F(1), one F(3), one F(4), and one F(6) atom to form distorted MgF4 tetrahedra that share corners with two equivalent V(1)O2F4 octahedra and corners with two equivalent V(2)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 46-56°. 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 VO2F4 octahedra that share corners with four equivalent V(2)O2F4 octahedra and corners with two equivalent Mg(1)F4 tetrahedra. The corner-sharing octahedral tilt angles are 39°. 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(5) atom to form VO2F4 octahedra that share corners with four equivalent V(1)O2F4 octahedra and corners with two equivalent Mg(1)F4 tetrahedra. The corner-sharing octahedral tilt angles are 39°. 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 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 bent 120 degrees 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 150 degrees geometry to one V(1) and one V(2) atom. In the sixth F site, F(6) is bonded in a bent 120 degrees geometry to one Mg(1) and one V(1) atom. is represented by the CIF file [CIF]
data_MgV2(OF3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.670
_cell_length_b   7.326
_cell_length_c   4.797
_cell_angle_alpha   72.710
_cell_angle_beta   89.993
_cell_angle_gamma   71.372
_symmetry_Int_Tables_number   1
_cell_volume   147.690
_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  0.752  0.999  0.252  1.0
  V  V1  1  0.036  0.392  0.025  1.0
  V  V2  1  0.428  0.607  0.476  1.0
  O  O3  1  0.201  0.590  0.750  1.0
  O  O4  1  0.792  0.409  0.750  1.0
  F  F5  1  0.395  0.174  0.991  1.0
  F  F6  1  0.319  0.405  0.337  1.0
  F  F7  1  0.118  0.820  0.172  1.0
  F  F8  1  0.569  0.824  0.510  1.0
  F  F9  1  0.725  0.593  0.164  1.0
  F  F10  1  0.939  0.179  0.329  1.0
[/CIF]
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