The structure described by MgV4(OF2)4 crystallizes in the triclinic P1 space group. Mg(1) is bonded in a 6-coordinate geometry to one O(2), one O(3), one F(1), one F(3), one F(6), and one F(8) atom. There are four inequivalent V sites. In the first V site, V(1) is bonded to one O(1), one O(4), one F(2), one F(4), one F(5), and one F(7) atom to form corner-sharing VO2F4 octahedra. The corner-sharing octahedral tilt angles range from 23-40°. In the second V site, V(2) is bonded to one O(1), one O(3), one F(1), one F(4), one F(6), and one F(7) atom to form distorted corner-sharing VO2F4 octahedra. The corner-sharing octahedral tilt angles range from 23-46°. In the third V site, V(3) is bonded to one O(2), one O(3), one F(1), one F(3), one F(6), and one F(8) atom to form corner-sharing VO2F4 octahedra. The corner-sharing octahedral tilt angles range from 23-46°. In the fourth V site, V(4) is bonded to one O(2), one O(4), one F(2), one F(3), one F(5), and one F(8) atom to form distorted corner-sharing VO2F4 octahedra. The corner-sharing octahedral tilt angles range from 23-39°. There are four 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 T-shaped geometry to one Mg(1), one V(3), and one V(4) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Mg(1), one V(2), and one V(3) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one V(1) and one V(4) atom. There are eight inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal planar geometry to one Mg(1), one V(2), and one V(3) atom. In the second F site, F(2) is bonded in a bent 150 degrees geometry to one V(1) and one V(4) atom. In the third F site, F(3) is bonded in a T-shaped geometry to one Mg(1), one V(3), and one V(4) atom. In the fourth F site, F(4) is bonded in a bent 150 degrees geometry to one V(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(4) atom. In the sixth F site, F(6) is bonded in a distorted trigonal planar geometry to one Mg(1), one V(2), and one V(3) atom. In the seventh F site, F(7) is bonded in a bent 150 degrees geometry to one V(1) and one V(2) atom. In the eighth F site, F(8) is bonded in a T-shaped geometry to one Mg(1), one V(3), and one V(4) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_MgV4(OF2)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.216
_cell_length_b   9.528
_cell_length_c   5.222
_cell_angle_alpha   103.926
_cell_angle_beta   118.285
_cell_angle_gamma   75.047
_symmetry_Int_Tables_number   1
_cell_volume   218.620
_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  0.126  0.552  0.829  1.0
  V  V1  1  0.005  0.002  0.004  1.0
  V  V2  1  0.708  0.765  0.277  1.0
  V  V3  1  0.498  0.499  0.495  1.0
  V  V4  1  0.301  0.235  0.732  1.0
  O  O5  1  0.385  0.881  0.224  1.0
  O  O6  1  0.280  0.391  0.561  1.0
  O  O7  1  0.744  0.628  0.499  1.0
  O  O8  1  0.627  0.123  0.787  1.0
  F  F9  1  0.107  0.624  0.220  1.0
  F  F10  1  0.029  0.132  0.381  1.0
  F  F11  1  0.456  0.388  0.107  1.0
  F  F12  1  0.794  0.868  0.034  1.0
  F  F13  1  0.209  0.135  0.967  1.0
  F  F14  1  0.477  0.632  0.884  1.0
  F  F15  1  0.984  0.870  0.625  1.0
  F  F16  1  0.901  0.388  0.749  1.0
[/CIF]
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The structure described by MgV4(OF2)4 crystallizes in the triclinic P1 space group. Mg(1) is bonded in a 6-coordinate geometry to one O(2), one O(3), one F(1), one F(3), one F(6), and one F(8) atom. There are four inequivalent V sites. In the first V site, V(1) is bonded to one O(1), one O(4), one F(2), one F(4), one F(5), and one F(7) atom to form corner-sharing VO2F4 octahedra. The corner-sharing octahedral tilt angles range from 23-40°. In the second V site, V(2) is bonded to one O(1), one O(3), one F(1), one F(4), one F(6), and one F(7) atom to form distorted corner-sharing VO2F4 octahedra. The corner-sharing octahedral tilt angles range from 23-46°. In the third V site, V(3) is bonded to one O(2), one O(3), one F(1), one F(3), one F(6), and one F(8) atom to form corner-sharing VO2F4 octahedra. The corner-sharing octahedral tilt angles range from 23-46°. In the fourth V site, V(4) is bonded to one O(2), one O(4), one F(2), one F(3), one F(5), and one F(8) atom to form distorted corner-sharing VO2F4 octahedra. The corner-sharing octahedral tilt angles range from 23-39°. There are four 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 T-shaped geometry to one Mg(1), one V(3), and one V(4) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Mg(1), one V(2), and one V(3) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one V(1) and one V(4) atom. There are eight inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal planar geometry to one Mg(1), one V(2), and one V(3) atom. In the second F site, F(2) is bonded in a bent 150 degrees geometry to one V(1) and one V(4) atom. In the third F site, F(3) is bonded in a T-shaped geometry to one Mg(1), one V(3), and one V(4) atom. In the fourth F site, F(4) is bonded in a bent 150 degrees geometry to one V(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(4) atom. In the sixth F site, F(6) is bonded in a distorted trigonal planar geometry to one Mg(1), one V(2), and one V(3) atom. In the seventh F site, F(7) is bonded in a bent 150 degrees geometry to one V(1) and one V(2) atom. In the eighth F site, F(8) is bonded in a T-shaped geometry to one Mg(1), one V(3), and one V(4) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_MgV4(OF2)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.216
_cell_length_b   9.528
_cell_length_c   5.222
_cell_angle_alpha   103.926
_cell_angle_beta   118.285
_cell_angle_gamma   75.047
_symmetry_Int_Tables_number   1
_cell_volume   218.620
_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  0.126  0.552  0.829  1.0
  V  V1  1  0.005  0.002  0.004  1.0
  V  V2  1  0.708  0.765  0.277  1.0
  V  V3  1  0.498  0.499  0.495  1.0
  V  V4  1  0.301  0.235  0.732  1.0
  O  O5  1  0.385  0.881  0.224  1.0
  O  O6  1  0.280  0.391  0.561  1.0
  O  O7  1  0.744  0.628  0.499  1.0
  O  O8  1  0.627  0.123  0.787  1.0
  F  F9  1  0.107  0.624  0.220  1.0
  F  F10  1  0.029  0.132  0.381  1.0
  F  F11  1  0.456  0.388  0.107  1.0
  F  F12  1  0.794  0.868  0.034  1.0
  F  F13  1  0.209  0.135  0.967  1.0
  F  F14  1  0.477  0.632  0.884  1.0
  F  F15  1  0.984  0.870  0.625  1.0
  F  F16  1  0.901  0.388  0.749  1.0
[/CIF]
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