The structure described by MgV4(OF)6 crystallizes in the triclinic P1 space group. Mg(1) is bonded in a 6-coordinate geometry to one O(2), one O(3), one O(4), one O(5), one F(1), and one F(6) atom. There are four inequivalent V sites. In the first V site, V(1) is bonded to one O(1), one O(3), one O(5), one F(3), one F(4), and one F(5) atom to form corner-sharing VO3F3 octahedra. The corner-sharing octahedral tilt angles range from 22-45°. In the second V site, V(2) is bonded to one O(2), one O(3), one O(4), 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 27-41°. In the third V site, V(3) is bonded to one O(1), one O(5), one O(6), one F(1), one F(3), and one F(5) atom to form distorted corner-sharing VO3F3 octahedra. The corner-sharing octahedral tilt angles range from 22-45°. In the fourth V site, V(4) is bonded to one O(2), one O(4), one O(6), one F(1), one F(2), and one F(6) atom to form corner-sharing VO3F3 octahedra. The corner-sharing octahedral tilt angles range from 27-41°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 150 degrees geometry to one V(1) and one V(3) atom. In the second O site, O(2) is bonded in a distorted T-shaped geometry to one Mg(1), one V(2), and one V(4) atom. In the third O site, O(3) is bonded in a T-shaped geometry to one Mg(1), one V(1), and one V(2) 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(4) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Mg(1), one V(1), and one V(3) 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 distorted trigonal planar geometry to one Mg(1), one V(3), and one V(4) atom. In the second F site, F(2) is bonded in a bent 150 degrees geometry to one V(2) and one V(4) atom. In the third F site, F(3) is bonded in a bent 150 degrees geometry to one V(1) and one V(3) 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 distorted bent 150 degrees geometry to one V(1) and one V(3) atom. In the sixth F site, F(6) is bonded in a T-shaped geometry to one Mg(1), one V(2), and one V(4) 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   5.093
_cell_length_b   7.528
_cell_length_c   5.424
_cell_angle_alpha   86.094
_cell_angle_beta   90.445
_cell_angle_gamma   90.813
_symmetry_Int_Tables_number   1
_cell_volume   207.418
_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  0.495  0.213  0.916  1.0
  V  V1  1  0.516  0.508  0.485  1.0
  V  V2  1  0.498  0.019  0.480  1.0
  V  V3  1  0.034  0.519  0.993  1.0
  V  V4  1  0.989  0.979  0.005  1.0
  O  O5  1  0.699  0.535  0.225  1.0
  O  O6  1  0.705  0.973  0.822  1.0
  O  O7  1  0.583  0.240  0.520  1.0
  O  O8  1  0.301  0.060  0.178  1.0
  O  O9  1  0.312  0.439  0.811  1.0
  O  O10  1  0.098  0.743  0.017  1.0
  F  F11  1  0.868  0.259  0.009  1.0
  F  F12  1  0.807  0.939  0.319  1.0
  F  F13  1  0.815  0.563  0.700  1.0
  F  F14  1  0.400  0.761  0.511  1.0
  F  F15  1  0.197  0.441  0.308  1.0
  F  F16  1  0.196  0.058  0.702  1.0
[/CIF]
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The structure described by MgV4(OF)6 crystallizes in the triclinic P1 space group. Mg(1) is bonded in a 6-coordinate geometry to one O(2), one O(3), one O(4), one O(5), one F(1), and one F(6) atom. There are four inequivalent V sites. In the first V site, V(1) is bonded to one O(1), one O(3), one O(5), one F(3), one F(4), and one F(5) atom to form corner-sharing VO3F3 octahedra. The corner-sharing octahedral tilt angles range from 22-45°. In the second V site, V(2) is bonded to one O(2), one O(3), one O(4), 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 27-41°. In the third V site, V(3) is bonded to one O(1), one O(5), one O(6), one F(1), one F(3), and one F(5) atom to form distorted corner-sharing VO3F3 octahedra. The corner-sharing octahedral tilt angles range from 22-45°. In the fourth V site, V(4) is bonded to one O(2), one O(4), one O(6), one F(1), one F(2), and one F(6) atom to form corner-sharing VO3F3 octahedra. The corner-sharing octahedral tilt angles range from 27-41°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 150 degrees geometry to one V(1) and one V(3) atom. In the second O site, O(2) is bonded in a distorted T-shaped geometry to one Mg(1), one V(2), and one V(4) atom. In the third O site, O(3) is bonded in a T-shaped geometry to one Mg(1), one V(1), and one V(2) 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(4) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Mg(1), one V(1), and one V(3) 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 distorted trigonal planar geometry to one Mg(1), one V(3), and one V(4) atom. In the second F site, F(2) is bonded in a bent 150 degrees geometry to one V(2) and one V(4) atom. In the third F site, F(3) is bonded in a bent 150 degrees geometry to one V(1) and one V(3) 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 distorted bent 150 degrees geometry to one V(1) and one V(3) atom. In the sixth F site, F(6) is bonded in a T-shaped geometry to one Mg(1), one V(2), and one V(4) 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   5.093
_cell_length_b   7.528
_cell_length_c   5.424
_cell_angle_alpha   86.094
_cell_angle_beta   90.445
_cell_angle_gamma   90.813
_symmetry_Int_Tables_number   1
_cell_volume   207.418
_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  0.495  0.213  0.916  1.0
  V  V1  1  0.516  0.508  0.485  1.0
  V  V2  1  0.498  0.019  0.480  1.0
  V  V3  1  0.034  0.519  0.993  1.0
  V  V4  1  0.989  0.979  0.005  1.0
  O  O5  1  0.699  0.535  0.225  1.0
  O  O6  1  0.705  0.973  0.822  1.0
  O  O7  1  0.583  0.240  0.520  1.0
  O  O8  1  0.301  0.060  0.178  1.0
  O  O9  1  0.312  0.439  0.811  1.0
  O  O10  1  0.098  0.743  0.017  1.0
  F  F11  1  0.868  0.259  0.009  1.0
  F  F12  1  0.807  0.939  0.319  1.0
  F  F13  1  0.815  0.563  0.700  1.0
  F  F14  1  0.400  0.761  0.511  1.0
  F  F15  1  0.197  0.441  0.308  1.0
  F  F16  1  0.196  0.058  0.702  1.0
[/CIF]
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