The material structure described by MgV2(OF3)2 crystallizes in the triclinic P1 space group. Mg(1) is bonded in a 4-coordinate geometry to one F(1), one F(3), one F(4), 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 corner-sharing VO2F4 octahedra. The corner-sharing octahedral tilt angles range from 36-40°. 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 corner-sharing VO2F4 octahedra. The corner-sharing octahedral tilt angles range from 36-40°. 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 water-like 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 water-like 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 water-like geometry to one Mg(1) and one V(1) 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   4.769
_cell_length_b   7.901
_cell_length_c   4.751
_cell_angle_alpha   75.942
_cell_angle_beta   90.010
_cell_angle_gamma   72.241
_symmetry_Int_Tables_number   1
_cell_volume   164.869
_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  0.289  0.999  0.248  1.0
  V  V1  1  0.022  0.404  0.015  1.0
  V  V2  1  0.426  0.594  0.484  1.0
  O  O3  1  0.182  0.579  0.739  1.0
  O  O4  1  0.762  0.420  0.760  1.0
  F  F5  1  0.346  0.193  0.949  1.0
  F  F6  1  0.331  0.417  0.303  1.0
  F  F7  1  0.177  0.801  0.171  1.0
  F  F8  1  0.538  0.805  0.551  1.0
  F  F9  1  0.748  0.582  0.196  1.0
  F  F10  1  0.981  0.198  0.328  1.0
[/CIF]
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The material structure described by MgV2(OF3)2 crystallizes in the triclinic P1 space group. Mg(1) is bonded in a 4-coordinate geometry to one F(1), one F(3), one F(4), 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 corner-sharing VO2F4 octahedra. The corner-sharing octahedral tilt angles range from 36-40°. 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 corner-sharing VO2F4 octahedra. The corner-sharing octahedral tilt angles range from 36-40°. 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 water-like 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 water-like 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 water-like geometry to one Mg(1) and one V(1) 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   4.769
_cell_length_b   7.901
_cell_length_c   4.751
_cell_angle_alpha   75.942
_cell_angle_beta   90.010
_cell_angle_gamma   72.241
_symmetry_Int_Tables_number   1
_cell_volume   164.869
_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  0.289  0.999  0.248  1.0
  V  V1  1  0.022  0.404  0.015  1.0
  V  V2  1  0.426  0.594  0.484  1.0
  O  O3  1  0.182  0.579  0.739  1.0
  O  O4  1  0.762  0.420  0.760  1.0
  F  F5  1  0.346  0.193  0.949  1.0
  F  F6  1  0.331  0.417  0.303  1.0
  F  F7  1  0.177  0.801  0.171  1.0
  F  F8  1  0.538  0.805  0.551  1.0
  F  F9  1  0.748  0.582  0.196  1.0
  F  F10  1  0.981  0.198  0.328  1.0
[/CIF]
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