The material structure described by MgV4(OF)6 crystallizes in the triclinic P1 space group. Mg(1) 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 MgO3F3 pentagonal pyramids that share corners with three equivalent V(1)O3F3 octahedra, edges with three equivalent V(2)O3F3 octahedra, and  a faceface with one V(3)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 57-64°. 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 VO3F3 octahedra that share corners with three equivalent V(2)O3F3 octahedra, corners with three equivalent V(4)O3F3 octahedra, and corners with three equivalent Mg(1)O3F3 pentagonal pyramids. The corner-sharing octahedral tilt angles range from 22-43°. 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 VO3F3 octahedra that share corners with three equivalent V(1)O3F3 octahedra, corners with three equivalent V(3)O3F3 octahedra, and edges with three equivalent Mg(1)O3F3 pentagonal pyramids. The corner-sharing octahedral tilt angles range from 22-43°. 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 distorted VO3F3 octahedra that share corners with three equivalent V(2)O3F3 octahedra, corners with three equivalent V(4)O3F3 octahedra, and  a faceface with one Mg(1)O3F3 pentagonal pyramid. The corner-sharing octahedral tilt angles range from 22-35°. 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 22-37°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Mg(1), one V(1), and one V(2) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Mg(1), one V(1), and one V(2) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one V(3) and one V(4) atom. In the fourth O site, O(4) is bonded in a 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 bent 150 degrees geometry to 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 bent 150 degrees geometry to 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 distorted trigonal planar geometry to one Mg(1), one V(1), and one V(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_MgV4(OF)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.171
_cell_length_b   9.380
_cell_length_c   5.198
_cell_angle_alpha   103.193
_cell_angle_beta   119.441
_cell_angle_gamma   75.448
_symmetry_Int_Tables_number   1
_cell_volume   210.869
_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  0.390  0.807  0.587  1.0
  V  V1  1  0.983  0.007  0.009  1.0
  V  V2  1  0.715  0.761  0.241  1.0
  V  V3  1  0.559  0.480  0.518  1.0
  V  V4  1  0.277  0.256  0.738  1.0
  O  O5  1  0.343  0.885  0.230  1.0
  O  O6  1  0.734  0.868  0.999  1.0
  O  O7  1  0.300  0.368  0.538  1.0
  O  O8  1  0.681  0.642  0.449  1.0
  O  O9  1  0.645  0.123  0.811  1.0
  O  O10  1  0.889  0.380  0.721  1.0
  F  F11  1  0.128  0.644  0.310  1.0
  F  F12  1  0.031  0.121  0.399  1.0
  F  F13  1  0.487  0.379  0.127  1.0
  F  F14  1  0.226  0.134  0.979  1.0
  F  F15  1  0.503  0.633  0.850  1.0
  F  F16  1  0.997  0.882  0.620  1.0
[/CIF]
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The material structure described by MgV4(OF)6 crystallizes in the triclinic P1 space group. Mg(1) 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 MgO3F3 pentagonal pyramids that share corners with three equivalent V(1)O3F3 octahedra, edges with three equivalent V(2)O3F3 octahedra, and  a faceface with one V(3)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 57-64°. 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 VO3F3 octahedra that share corners with three equivalent V(2)O3F3 octahedra, corners with three equivalent V(4)O3F3 octahedra, and corners with three equivalent Mg(1)O3F3 pentagonal pyramids. The corner-sharing octahedral tilt angles range from 22-43°. 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 VO3F3 octahedra that share corners with three equivalent V(1)O3F3 octahedra, corners with three equivalent V(3)O3F3 octahedra, and edges with three equivalent Mg(1)O3F3 pentagonal pyramids. The corner-sharing octahedral tilt angles range from 22-43°. 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 distorted VO3F3 octahedra that share corners with three equivalent V(2)O3F3 octahedra, corners with three equivalent V(4)O3F3 octahedra, and  a faceface with one Mg(1)O3F3 pentagonal pyramid. The corner-sharing octahedral tilt angles range from 22-35°. 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 22-37°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Mg(1), one V(1), and one V(2) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Mg(1), one V(1), and one V(2) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one V(3) and one V(4) atom. In the fourth O site, O(4) is bonded in a 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 bent 150 degrees geometry to 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 bent 150 degrees geometry to 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 distorted trigonal planar geometry to one Mg(1), one V(1), and one V(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_MgV4(OF)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.171
_cell_length_b   9.380
_cell_length_c   5.198
_cell_angle_alpha   103.193
_cell_angle_beta   119.441
_cell_angle_gamma   75.448
_symmetry_Int_Tables_number   1
_cell_volume   210.869
_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  0.390  0.807  0.587  1.0
  V  V1  1  0.983  0.007  0.009  1.0
  V  V2  1  0.715  0.761  0.241  1.0
  V  V3  1  0.559  0.480  0.518  1.0
  V  V4  1  0.277  0.256  0.738  1.0
  O  O5  1  0.343  0.885  0.230  1.0
  O  O6  1  0.734  0.868  0.999  1.0
  O  O7  1  0.300  0.368  0.538  1.0
  O  O8  1  0.681  0.642  0.449  1.0
  O  O9  1  0.645  0.123  0.811  1.0
  O  O10  1  0.889  0.380  0.721  1.0
  F  F11  1  0.128  0.644  0.310  1.0
  F  F12  1  0.031  0.121  0.399  1.0
  F  F13  1  0.487  0.379  0.127  1.0
  F  F14  1  0.226  0.134  0.979  1.0
  F  F15  1  0.503  0.633  0.850  1.0
  F  F16  1  0.997  0.882  0.620  1.0
[/CIF]
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