The crystal structure described by MgV4(O2F)4 crystallizes in the triclinic P1 space group. Mg(1) is bonded in a 6-coordinate geometry to one O(3), one O(4), one O(6), one O(8), one F(1), and one F(3) atom. There are four inequivalent V sites. In the first V site, V(1) is bonded to one O(1), one O(2), one O(5), one O(7), one F(2), and one F(4) atom to form corner-sharing VO4F2 octahedra. The corner-sharing octahedral tilt angles range from 21-42°. In the second V site, V(2) is bonded to one O(1), one O(2), one O(4), one O(6), one F(1), and one F(4) atom to form distorted corner-sharing VO4F2 octahedra. The corner-sharing octahedral tilt angles range from 21-42°. In the third V site, V(3) is bonded in a 6-coordinate geometry to one O(3), one O(4), one O(6), one O(8), one F(1), and one F(3) atom. In the fourth V site, V(4) is bonded in a 5-coordinate geometry to one O(3), one O(5), one O(7), one O(8), one F(2), and one F(3) atom. There are eight 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. In the third O site, O(3) is bonded in a distorted T-shaped geometry to one Mg(1), one V(3), and one V(4) atom. In the fourth O site, O(4) is bonded in a distorted T-shaped geometry to one Mg(1), one V(2), and one V(3) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one V(1) and one V(4) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Mg(1), one V(2), and one V(3) atom. In the seventh O site, O(7) is bonded in a bent 150 degrees geometry to one V(1) and one V(4) atom. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to one Mg(1), one V(3), and one V(4) atom. There are four 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. is represented by the CIF file [CIF]
data_MgV4(O2F)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.166
_cell_length_b   9.291
_cell_length_c   5.067
_cell_angle_alpha   103.068
_cell_angle_beta   117.593
_cell_angle_gamma   77.032
_symmetry_Int_Tables_number   1
_cell_volume   207.956
_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  0.129  0.557  0.846  1.0
  V  V1  1  0.001  0.992  0.994  1.0
  V  V2  1  0.700  0.762  0.245  1.0
  V  V3  1  0.536  0.500  0.572  1.0
  V  V4  1  0.311  0.225  0.753  1.0
  O  O5  1  0.391  0.882  0.219  1.0
  O  O6  1  0.809  0.881  0.040  1.0
  O  O7  1  0.268  0.391  0.561  1.0
  O  O8  1  0.724  0.624  0.492  1.0
  O  O9  1  0.215  0.128  0.935  1.0
  O  O10  1  0.486  0.629  0.875  1.0
  O  O11  1  0.637  0.134  0.775  1.0
  O  O12  1  0.852  0.392  0.744  1.0
  F  F13  1  0.098  0.629  0.230  1.0
  F  F14  1  0.046  0.136  0.369  1.0
  F  F15  1  0.434  0.387  0.117  1.0
  F  F16  1  0.990  0.869  0.620  1.0
[/CIF]
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The crystal structure described by MgV4(O2F)4 crystallizes in the triclinic P1 space group. Mg(1) is bonded in a 6-coordinate geometry to one O(3), one O(4), one O(6), one O(8), one F(1), and one F(3) atom. There are four inequivalent V sites. In the first V site, V(1) is bonded to one O(1), one O(2), one O(5), one O(7), one F(2), and one F(4) atom to form corner-sharing VO4F2 octahedra. The corner-sharing octahedral tilt angles range from 21-42°. In the second V site, V(2) is bonded to one O(1), one O(2), one O(4), one O(6), one F(1), and one F(4) atom to form distorted corner-sharing VO4F2 octahedra. The corner-sharing octahedral tilt angles range from 21-42°. In the third V site, V(3) is bonded in a 6-coordinate geometry to one O(3), one O(4), one O(6), one O(8), one F(1), and one F(3) atom. In the fourth V site, V(4) is bonded in a 5-coordinate geometry to one O(3), one O(5), one O(7), one O(8), one F(2), and one F(3) atom. There are eight 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. In the third O site, O(3) is bonded in a distorted T-shaped geometry to one Mg(1), one V(3), and one V(4) atom. In the fourth O site, O(4) is bonded in a distorted T-shaped geometry to one Mg(1), one V(2), and one V(3) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one V(1) and one V(4) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Mg(1), one V(2), and one V(3) atom. In the seventh O site, O(7) is bonded in a bent 150 degrees geometry to one V(1) and one V(4) atom. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to one Mg(1), one V(3), and one V(4) atom. There are four 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. is represented by the CIF file [CIF]
data_MgV4(O2F)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.166
_cell_length_b   9.291
_cell_length_c   5.067
_cell_angle_alpha   103.068
_cell_angle_beta   117.593
_cell_angle_gamma   77.032
_symmetry_Int_Tables_number   1
_cell_volume   207.956
_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  0.129  0.557  0.846  1.0
  V  V1  1  0.001  0.992  0.994  1.0
  V  V2  1  0.700  0.762  0.245  1.0
  V  V3  1  0.536  0.500  0.572  1.0
  V  V4  1  0.311  0.225  0.753  1.0
  O  O5  1  0.391  0.882  0.219  1.0
  O  O6  1  0.809  0.881  0.040  1.0
  O  O7  1  0.268  0.391  0.561  1.0
  O  O8  1  0.724  0.624  0.492  1.0
  O  O9  1  0.215  0.128  0.935  1.0
  O  O10  1  0.486  0.629  0.875  1.0
  O  O11  1  0.637  0.134  0.775  1.0
  O  O12  1  0.852  0.392  0.744  1.0
  F  F13  1  0.098  0.629  0.230  1.0
  F  F14  1  0.046  0.136  0.369  1.0
  F  F15  1  0.434  0.387  0.117  1.0
  F  F16  1  0.990  0.869  0.620  1.0
[/CIF]
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