The material described by MgV4(OF)6 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 F(1), one F(3), and one F(5) 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 F(2), one F(4), and one F(6) atom to form corner-sharing VO3F3 octahedra. The corner-sharing octahedral tilt angles range from 21-40°. In the second V site, V(2) is bonded to one O(1), one O(2), one O(4), one F(1), one F(5), and one F(6) atom to form distorted corner-sharing VO3F3 octahedra. The corner-sharing octahedral tilt angles range from 21-40°. In the third V site, V(3) is bonded to one O(3), one O(4), one O(6), one F(1), one F(3), and one F(5) atom to form corner-sharing VO3F3 octahedra. The corner-sharing octahedral tilt angles range from 25-44°. In the fourth V site, V(4) is bonded to one O(3), one O(5), one O(6), one F(2), one F(3), and one F(4) atom to form corner-sharing VO3F3 octahedra. The corner-sharing octahedral tilt angles range from 25-44°. There are six 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 trigonal planar 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 trigonal planar geometry to one Mg(1), one V(3), and one V(4) atom. There are six inequivalent F sites. In the first F site, F(1) is bonded in a T-shaped 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 distorted trigonal planar 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(4) atom. In the fifth F site, F(5) is bonded in a T-shaped geometry to one Mg(1), 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(2) atom. is represented by the CIF file [CIF]
data_MgV4(OF)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.057
_cell_length_b   9.422
_cell_length_c   5.257
_cell_angle_alpha   104.213
_cell_angle_beta   117.838
_cell_angle_gamma   74.791
_symmetry_Int_Tables_number   1
_cell_volume   211.504
_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  0.889  0.440  0.154  1.0
  V  V1  1  0.957  0.993  0.990  1.0
  V  V2  1  0.706  0.767  0.262  1.0
  V  V3  1  0.543  0.489  0.522  1.0
  V  V4  1  0.254  0.244  0.720  1.0
  O  O5  1  0.372  0.876  0.211  1.0
  O  O6  1  0.800  0.874  0.051  1.0
  O  O7  1  0.276  0.375  0.498  1.0
  O  O8  1  0.712  0.607  0.444  1.0
  O  O9  1  0.593  0.121  0.774  1.0
  O  O10  1  0.905  0.373  0.763  1.0
  F  F11  1  0.114  0.615  0.274  1.0
  F  F12  1  0.995  0.134  0.356  1.0
  F  F13  1  0.528  0.367  0.122  1.0
  F  F14  1  0.191  0.122  0.961  1.0
  F  F15  1  0.556  0.610  0.898  1.0
  F  F16  1  0.969  0.872  0.627  1.0
[/CIF]
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The material described by MgV4(OF)6 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 F(1), one F(3), and one F(5) 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 F(2), one F(4), and one F(6) atom to form corner-sharing VO3F3 octahedra. The corner-sharing octahedral tilt angles range from 21-40°. In the second V site, V(2) is bonded to one O(1), one O(2), one O(4), one F(1), one F(5), and one F(6) atom to form distorted corner-sharing VO3F3 octahedra. The corner-sharing octahedral tilt angles range from 21-40°. In the third V site, V(3) is bonded to one O(3), one O(4), one O(6), one F(1), one F(3), and one F(5) atom to form corner-sharing VO3F3 octahedra. The corner-sharing octahedral tilt angles range from 25-44°. In the fourth V site, V(4) is bonded to one O(3), one O(5), one O(6), one F(2), one F(3), and one F(4) atom to form corner-sharing VO3F3 octahedra. The corner-sharing octahedral tilt angles range from 25-44°. There are six 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 trigonal planar 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 trigonal planar geometry to one Mg(1), one V(3), and one V(4) atom. There are six inequivalent F sites. In the first F site, F(1) is bonded in a T-shaped 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 distorted trigonal planar 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(4) atom. In the fifth F site, F(5) is bonded in a T-shaped geometry to one Mg(1), 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(2) atom. is represented by the CIF file [CIF]
data_MgV4(OF)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.057
_cell_length_b   9.422
_cell_length_c   5.257
_cell_angle_alpha   104.213
_cell_angle_beta   117.838
_cell_angle_gamma   74.791
_symmetry_Int_Tables_number   1
_cell_volume   211.504
_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  0.889  0.440  0.154  1.0
  V  V1  1  0.957  0.993  0.990  1.0
  V  V2  1  0.706  0.767  0.262  1.0
  V  V3  1  0.543  0.489  0.522  1.0
  V  V4  1  0.254  0.244  0.720  1.0
  O  O5  1  0.372  0.876  0.211  1.0
  O  O6  1  0.800  0.874  0.051  1.0
  O  O7  1  0.276  0.375  0.498  1.0
  O  O8  1  0.712  0.607  0.444  1.0
  O  O9  1  0.593  0.121  0.774  1.0
  O  O10  1  0.905  0.373  0.763  1.0
  F  F11  1  0.114  0.615  0.274  1.0
  F  F12  1  0.995  0.134  0.356  1.0
  F  F13  1  0.528  0.367  0.122  1.0
  F  F14  1  0.191  0.122  0.961  1.0
  F  F15  1  0.556  0.610  0.898  1.0
  F  F16  1  0.969  0.872  0.627  1.0
[/CIF]
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