The material 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(1), one O(3), one O(5), 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(4), one O(6), one F(2), one F(3), and one F(5) atom to form corner-sharing VO3F3 octahedra. The corner-sharing octahedral tilt angles range from 22-42°. In the second V site, V(2) is bonded to one O(1), one O(3), one O(5), 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 29-42°. In the third V site, V(3) is bonded to one O(2), one O(3), one O(5), one F(1), one F(4), and one F(6) atom to form distorted corner-sharing VO3F3 octahedra. The corner-sharing octahedral tilt angles range from 26-35°. In the fourth V site, V(4) is bonded to one O(2), one O(4), one O(6), 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 22-42°. There are six 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 T-shaped geometry to one Mg(1), one V(2), and one V(3) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one V(1) and one V(4) atom. In the fifth O site, O(5) is bonded in a T-shaped geometry to one Mg(1), one V(2), and one V(3) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one V(1) and one V(4) atom. There are six inequivalent F sites. In the first F site, F(1) is bonded in a distorted 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(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 distorted trigonal planar geometry to one Mg(1), one V(1), and one V(2) atom. In the sixth F site, F(6) 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(OF)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.118
_cell_length_b   9.397
_cell_length_c   5.162
_cell_angle_alpha   104.449
_cell_angle_beta   117.558
_cell_angle_gamma   77.122
_symmetry_Int_Tables_number   1
_cell_volume   211.451
_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  0.418  0.811  0.618  1.0
  V  V1  1  0.982  0.016  0.010  1.0
  V  V2  1  0.743  0.733  0.214  1.0
  V  V3  1  0.513  0.486  0.518  1.0
  V  V4  1  0.281  0.240  0.762  1.0
  O  O5  1  0.764  0.878  0.014  1.0
  O  O6  1  0.313  0.370  0.534  1.0
  O  O7  1  0.690  0.648  0.450  1.0
  O  O8  1  0.168  0.136  0.969  1.0
  O  O9  1  0.513  0.639  0.845  1.0
  O  O10  1  0.585  0.118  0.779  1.0
  F  F11  1  0.141  0.633  0.282  1.0
  F  F12  1  0.993  0.132  0.388  1.0
  F  F13  1  0.362  0.887  0.260  1.0
  F  F14  1  0.495  0.377  0.122  1.0
  F  F15  1  0.020  0.878  0.627  1.0
  F  F16  1  0.906  0.389  0.732  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 in a 6-coordinate geometry to one O(1), one O(3), one O(5), 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(4), one O(6), one F(2), one F(3), and one F(5) atom to form corner-sharing VO3F3 octahedra. The corner-sharing octahedral tilt angles range from 22-42°. In the second V site, V(2) is bonded to one O(1), one O(3), one O(5), 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 29-42°. In the third V site, V(3) is bonded to one O(2), one O(3), one O(5), one F(1), one F(4), and one F(6) atom to form distorted corner-sharing VO3F3 octahedra. The corner-sharing octahedral tilt angles range from 26-35°. In the fourth V site, V(4) is bonded to one O(2), one O(4), one O(6), 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 22-42°. There are six 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 T-shaped geometry to one Mg(1), one V(2), and one V(3) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one V(1) and one V(4) atom. In the fifth O site, O(5) is bonded in a T-shaped geometry to one Mg(1), one V(2), and one V(3) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one V(1) and one V(4) atom. There are six inequivalent F sites. In the first F site, F(1) is bonded in a distorted 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(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 distorted trigonal planar geometry to one Mg(1), one V(1), and one V(2) atom. In the sixth F site, F(6) 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(OF)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.118
_cell_length_b   9.397
_cell_length_c   5.162
_cell_angle_alpha   104.449
_cell_angle_beta   117.558
_cell_angle_gamma   77.122
_symmetry_Int_Tables_number   1
_cell_volume   211.451
_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  0.418  0.811  0.618  1.0
  V  V1  1  0.982  0.016  0.010  1.0
  V  V2  1  0.743  0.733  0.214  1.0
  V  V3  1  0.513  0.486  0.518  1.0
  V  V4  1  0.281  0.240  0.762  1.0
  O  O5  1  0.764  0.878  0.014  1.0
  O  O6  1  0.313  0.370  0.534  1.0
  O  O7  1  0.690  0.648  0.450  1.0
  O  O8  1  0.168  0.136  0.969  1.0
  O  O9  1  0.513  0.639  0.845  1.0
  O  O10  1  0.585  0.118  0.779  1.0
  F  F11  1  0.141  0.633  0.282  1.0
  F  F12  1  0.993  0.132  0.388  1.0
  F  F13  1  0.362  0.887  0.260  1.0
  F  F14  1  0.495  0.377  0.122  1.0
  F  F15  1  0.020  0.878  0.627  1.0
  F  F16  1  0.906  0.389  0.732  1.0
[/CIF]
.