The material described by MgV4(OF2)4 crystallizes in the triclinic P1 space group. Mg(1) is bonded in a 5-coordinate geometry to one O(1), one O(3), one O(4), one F(3), and one F(7) atom. There are four inequivalent V sites. In the first V site, V(1) is bonded to one O(1), one O(3), one F(2), one F(3), one F(6), and one F(7) atom to form corner-sharing VO2F4 octahedra. The corner-sharing octahedral tilt angles range from 24-49°. In the second V site, V(2) is bonded to one O(1), one O(4), one F(1), one F(3), one F(5), and one F(7) atom to form corner-sharing VO2F4 octahedra. The corner-sharing octahedral tilt angles range from 26-49°. In the third V site, V(3) is bonded to one O(2), one O(4), one F(1), one F(4), one F(5), and one F(8) atom to form corner-sharing VO2F4 octahedra. The corner-sharing octahedral tilt angles range from 22-42°. In the fourth V site, V(4) is bonded to one O(2), one O(3), one F(2), one F(4), one F(6), and one F(8) atom to form corner-sharing VO2F4 octahedra. The corner-sharing octahedral tilt angles range from 22-40°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted T-shaped geometry to one Mg(1), 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(3) and one V(4) atom. In the third O site, O(3) is bonded in a distorted trigonal non-coplanar geometry to one Mg(1), one V(1), and one V(4) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Mg(1), one V(2), and one V(3) atom. There are eight inequivalent F sites. In the first F site, F(1) is bonded in a bent 150 degrees geometry to 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 trigonal planar geometry to one Mg(1), one V(1), and one V(2) atom. In the fourth F site, F(4) is bonded in a bent 150 degrees geometry to one V(3) and one V(4) atom. In the fifth F site, F(5) is bonded in a bent 150 degrees geometry to one V(2) and one V(3) atom. In the sixth F site, F(6) is bonded in a bent 150 degrees geometry to one V(1) and one V(4) atom. In the seventh F site, F(7) is bonded in a distorted T-shaped geometry to one Mg(1), one V(1), and one V(2) atom. In the eighth F site, F(8) is bonded in a bent 150 degrees geometry to one V(3) and one V(4) atom. is represented by the CIF card [CIF]
data_MgV4(OF2)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.309
_cell_length_b   9.314
_cell_length_c   5.145
_cell_angle_alpha   104.395
_cell_angle_beta   117.136
_cell_angle_gamma   74.054
_symmetry_Int_Tables_number   1
_cell_volume   215.424
_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  0.382  0.879  0.679  1.0
  V  V1  1  0.985  0.013  0.000  1.0
  V  V2  1  0.755  0.736  0.213  1.0
  V  V3  1  0.487  0.498  0.531  1.0
  V  V4  1  0.242  0.258  0.773  1.0
  O  O5  1  0.789  0.901  0.048  1.0
  O  O6  1  0.306  0.407  0.620  1.0
  O  O7  1  0.202  0.075  0.873  1.0
  O  O8  1  0.522  0.675  0.814  1.0
  F  F9  1  0.147  0.622  0.251  1.0
  F  F10  1  0.033  0.163  0.344  1.0
  F  F11  1  0.370  0.881  0.285  1.0
  F  F12  1  0.470  0.340  0.177  1.0
  F  F13  1  0.711  0.588  0.389  1.0
  F  F14  1  0.617  0.125  0.749  1.0
  F  F15  1  0.979  0.849  0.620  1.0
  F  F16  1  0.873  0.385  0.771  1.0
[/CIF]
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The material described by MgV4(OF2)4 crystallizes in the triclinic P1 space group. Mg(1) is bonded in a 5-coordinate geometry to one O(1), one O(3), one O(4), one F(3), and one F(7) atom. There are four inequivalent V sites. In the first V site, V(1) is bonded to one O(1), one O(3), one F(2), one F(3), one F(6), and one F(7) atom to form corner-sharing VO2F4 octahedra. The corner-sharing octahedral tilt angles range from 24-49°. In the second V site, V(2) is bonded to one O(1), one O(4), one F(1), one F(3), one F(5), and one F(7) atom to form corner-sharing VO2F4 octahedra. The corner-sharing octahedral tilt angles range from 26-49°. In the third V site, V(3) is bonded to one O(2), one O(4), one F(1), one F(4), one F(5), and one F(8) atom to form corner-sharing VO2F4 octahedra. The corner-sharing octahedral tilt angles range from 22-42°. In the fourth V site, V(4) is bonded to one O(2), one O(3), one F(2), one F(4), one F(6), and one F(8) atom to form corner-sharing VO2F4 octahedra. The corner-sharing octahedral tilt angles range from 22-40°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted T-shaped geometry to one Mg(1), 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(3) and one V(4) atom. In the third O site, O(3) is bonded in a distorted trigonal non-coplanar geometry to one Mg(1), one V(1), and one V(4) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Mg(1), one V(2), and one V(3) atom. There are eight inequivalent F sites. In the first F site, F(1) is bonded in a bent 150 degrees geometry to 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 trigonal planar geometry to one Mg(1), one V(1), and one V(2) atom. In the fourth F site, F(4) is bonded in a bent 150 degrees geometry to one V(3) and one V(4) atom. In the fifth F site, F(5) is bonded in a bent 150 degrees geometry to one V(2) and one V(3) atom. In the sixth F site, F(6) is bonded in a bent 150 degrees geometry to one V(1) and one V(4) atom. In the seventh F site, F(7) is bonded in a distorted T-shaped geometry to one Mg(1), one V(1), and one V(2) atom. In the eighth F site, F(8) is bonded in a bent 150 degrees geometry to one V(3) and one V(4) atom. is represented by the CIF card [CIF]
data_MgV4(OF2)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.309
_cell_length_b   9.314
_cell_length_c   5.145
_cell_angle_alpha   104.395
_cell_angle_beta   117.136
_cell_angle_gamma   74.054
_symmetry_Int_Tables_number   1
_cell_volume   215.424
_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  0.382  0.879  0.679  1.0
  V  V1  1  0.985  0.013  0.000  1.0
  V  V2  1  0.755  0.736  0.213  1.0
  V  V3  1  0.487  0.498  0.531  1.0
  V  V4  1  0.242  0.258  0.773  1.0
  O  O5  1  0.789  0.901  0.048  1.0
  O  O6  1  0.306  0.407  0.620  1.0
  O  O7  1  0.202  0.075  0.873  1.0
  O  O8  1  0.522  0.675  0.814  1.0
  F  F9  1  0.147  0.622  0.251  1.0
  F  F10  1  0.033  0.163  0.344  1.0
  F  F11  1  0.370  0.881  0.285  1.0
  F  F12  1  0.470  0.340  0.177  1.0
  F  F13  1  0.711  0.588  0.389  1.0
  F  F14  1  0.617  0.125  0.749  1.0
  F  F15  1  0.979  0.849  0.620  1.0
  F  F16  1  0.873  0.385  0.771  1.0
[/CIF]
.