The material structure described by MgV3(OF)4 is Hydrophilite-derived structured and crystallizes in the monoclinic Pm space group. Mg(1) is bonded to one F(2), one F(3), two equivalent F(1), and two equivalent F(4) atoms to form MgF6 octahedra that share corners with four equivalent V(1)O3F3 octahedra, edges with two equivalent Mg(1)F6 octahedra, and edges with two equivalent V(2)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 47-52°. There are three inequivalent V sites. In the first V site, V(1) is bonded to one O(2), two equivalent O(4), one F(4), and two equivalent F(2) atoms to form VO3F3 octahedra that share corners with four equivalent Mg(1)F6 octahedra, corners with four equivalent V(3)O6 octahedra, and edges with two equivalent V(1)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 47-53°. In the second V site, V(2) is bonded to one O(3), two equivalent O(1), one F(1), and two equivalent F(3) atoms to form VO3F3 octahedra that share edges with two equivalent Mg(1)F6 octahedra, edges with two equivalent V(2)O3F3 octahedra, and edges with two equivalent V(3)O6 octahedra. In the third V site, V(3) is bonded to one O(1), one O(4), two equivalent O(2), and two equivalent O(3) atoms to form VO6 octahedra that share corners with four equivalent V(1)O3F3 octahedra, edges with two equivalent V(2)O3F3 octahedra, and edges with two equivalent V(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 51-53°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal non-coplanar geometry to one V(3) and two equivalent V(2) atoms. In the second O site, O(2) is bonded in a trigonal planar geometry to one V(1) and two equivalent V(3) atoms. In the third O site, O(3) is bonded in a distorted trigonal non-coplanar geometry to one V(2) and two equivalent V(3) atoms. In the fourth O site, O(4) is bonded in a trigonal planar geometry to one V(3) and two equivalent V(1) atoms. There are four inequivalent F sites. In the first F site, F(1) is bonded in a trigonal non-coplanar geometry to two equivalent Mg(1) and one V(2) atom. In the second F site, F(2) is bonded in a distorted T-shaped geometry to one Mg(1) and two equivalent V(1) atoms. In the third F site, F(3) is bonded in a trigonal non-coplanar geometry to one Mg(1) and two equivalent V(2) atoms. In the fourth F site, F(4) is bonded in a trigonal planar geometry to two equivalent Mg(1) and one V(1) atom. is represented by the CIF file [CIF]
data_MgV3(OF)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.801
_cell_length_b   9.819
_cell_length_c   3.121
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   87.749
_symmetry_Int_Tables_number   1
_cell_volume   147.007
_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  0.491  0.097  0.250  1.0
  V  V1  1  0.001  0.847  0.750  1.0
  V  V2  1  0.490  0.389  0.750  1.0
  V  V3  1  0.524  0.641  0.250  1.0
  O  O4  1  0.309  0.481  0.250  1.0
  O  O5  1  0.323  0.729  0.750  1.0
  O  O6  1  0.711  0.546  0.750  1.0
  O  O7  1  0.804  0.774  0.250  1.0
  F  F8  1  0.303  0.198  0.750  1.0
  F  F9  1  0.188  0.963  0.250  1.0
  F  F10  1  0.692  0.276  0.250  1.0
  F  F11  1  0.707  0.015  0.750  1.0
[/CIF]
.
The material structure described by MgV3(OF)4 is Hydrophilite-derived structured and crystallizes in the monoclinic Pm space group. Mg(1) is bonded to one F(2), one F(3), two equivalent F(1), and two equivalent F(4) atoms to form MgF6 octahedra that share corners with four equivalent V(1)O3F3 octahedra, edges with two equivalent Mg(1)F6 octahedra, and edges with two equivalent V(2)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 47-52°. There are three inequivalent V sites. In the first V site, V(1) is bonded to one O(2), two equivalent O(4), one F(4), and two equivalent F(2) atoms to form VO3F3 octahedra that share corners with four equivalent Mg(1)F6 octahedra, corners with four equivalent V(3)O6 octahedra, and edges with two equivalent V(1)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 47-53°. In the second V site, V(2) is bonded to one O(3), two equivalent O(1), one F(1), and two equivalent F(3) atoms to form VO3F3 octahedra that share edges with two equivalent Mg(1)F6 octahedra, edges with two equivalent V(2)O3F3 octahedra, and edges with two equivalent V(3)O6 octahedra. In the third V site, V(3) is bonded to one O(1), one O(4), two equivalent O(2), and two equivalent O(3) atoms to form VO6 octahedra that share corners with four equivalent V(1)O3F3 octahedra, edges with two equivalent V(2)O3F3 octahedra, and edges with two equivalent V(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 51-53°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal non-coplanar geometry to one V(3) and two equivalent V(2) atoms. In the second O site, O(2) is bonded in a trigonal planar geometry to one V(1) and two equivalent V(3) atoms. In the third O site, O(3) is bonded in a distorted trigonal non-coplanar geometry to one V(2) and two equivalent V(3) atoms. In the fourth O site, O(4) is bonded in a trigonal planar geometry to one V(3) and two equivalent V(1) atoms. There are four inequivalent F sites. In the first F site, F(1) is bonded in a trigonal non-coplanar geometry to two equivalent Mg(1) and one V(2) atom. In the second F site, F(2) is bonded in a distorted T-shaped geometry to one Mg(1) and two equivalent V(1) atoms. In the third F site, F(3) is bonded in a trigonal non-coplanar geometry to one Mg(1) and two equivalent V(2) atoms. In the fourth F site, F(4) is bonded in a trigonal planar geometry to two equivalent Mg(1) and one V(1) atom. is represented by the CIF file [CIF]
data_MgV3(OF)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.801
_cell_length_b   9.819
_cell_length_c   3.121
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   87.749
_symmetry_Int_Tables_number   1
_cell_volume   147.007
_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  0.491  0.097  0.250  1.0
  V  V1  1  0.001  0.847  0.750  1.0
  V  V2  1  0.490  0.389  0.750  1.0
  V  V3  1  0.524  0.641  0.250  1.0
  O  O4  1  0.309  0.481  0.250  1.0
  O  O5  1  0.323  0.729  0.750  1.0
  O  O6  1  0.711  0.546  0.750  1.0
  O  O7  1  0.804  0.774  0.250  1.0
  F  F8  1  0.303  0.198  0.750  1.0
  F  F9  1  0.188  0.963  0.250  1.0
  F  F10  1  0.692  0.276  0.250  1.0
  F  F11  1  0.707  0.015  0.750  1.0
[/CIF]
.