The material described by MgVF4 crystallizes in the triclinic P-1 space group. Mg(1) is bonded to one F(2), one F(4), two equivalent F(1), and two equivalent F(3) atoms to form distorted MgF6 octahedra that share corners with four equivalent V(1)F6 octahedra and edges with two equivalent Mg(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 51-64°. There are two inequivalent V sites. In the first V site, V(1) is bonded to two equivalent F(1), two equivalent F(2), and two equivalent F(4) atoms to form VF6 octahedra that share corners with eight equivalent Mg(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 51-64°. In the second V site, V(2) is bonded in a 6-coordinate geometry to two equivalent F(1), two equivalent F(3), and two equivalent F(4) atoms. There are four inequivalent F sites. In the first F site, F(1) is bonded to two equivalent Mg(1), one V(1), and one V(2) atom to form a mixture of distorted corner and edge-sharing FMg2V2 tetrahedra. In the second F site, F(2) is bonded in a bent 120 degrees geometry to one Mg(1) and one V(1) atom. In the third F site, F(3) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Mg(1) and one V(2) atom. In the fourth F site, F(4) is bonded in a trigonal planar geometry to one Mg(1), one V(1), and one V(2) atom. is represented by the CIF file [CIF]
data_MgVF4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.136
_cell_length_b   5.537
_cell_length_c   5.816
_cell_angle_alpha   109.618
_cell_angle_beta   108.290
_cell_angle_gamma   90.986
_symmetry_Int_Tables_number   1
_cell_volume   146.514
_cell_formula_units_Z   2
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  0.740  0.678  0.483  1.0
  Mg  Mg1  1  0.260  0.322  0.517  1.0
  V  V2  1  0.500  0.000  0.000  1.0
  V  V3  1  0.000  0.500  0.000  1.0
  F  F4  1  0.147  0.667  0.743  1.0
  F  F5  1  0.298  0.015  0.257  1.0
  F  F6  1  0.853  0.333  0.257  1.0
  F  F7  1  0.342  0.536  0.310  1.0
  F  F8  1  0.702  0.985  0.743  1.0
  F  F9  1  0.213  0.213  0.796  1.0
  F  F10  1  0.658  0.464  0.690  1.0
  F  F11  1  0.787  0.787  0.204  1.0
[/CIF]
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The material described by MgVF4 crystallizes in the triclinic P-1 space group. Mg(1) is bonded to one F(2), one F(4), two equivalent F(1), and two equivalent F(3) atoms to form distorted MgF6 octahedra that share corners with four equivalent V(1)F6 octahedra and edges with two equivalent Mg(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 51-64°. There are two inequivalent V sites. In the first V site, V(1) is bonded to two equivalent F(1), two equivalent F(2), and two equivalent F(4) atoms to form VF6 octahedra that share corners with eight equivalent Mg(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 51-64°. In the second V site, V(2) is bonded in a 6-coordinate geometry to two equivalent F(1), two equivalent F(3), and two equivalent F(4) atoms. There are four inequivalent F sites. In the first F site, F(1) is bonded to two equivalent Mg(1), one V(1), and one V(2) atom to form a mixture of distorted corner and edge-sharing FMg2V2 tetrahedra. In the second F site, F(2) is bonded in a bent 120 degrees geometry to one Mg(1) and one V(1) atom. In the third F site, F(3) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Mg(1) and one V(2) atom. In the fourth F site, F(4) is bonded in a trigonal planar geometry to one Mg(1), one V(1), and one V(2) atom. is represented by the CIF file [CIF]
data_MgVF4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.136
_cell_length_b   5.537
_cell_length_c   5.816
_cell_angle_alpha   109.618
_cell_angle_beta   108.290
_cell_angle_gamma   90.986
_symmetry_Int_Tables_number   1
_cell_volume   146.514
_cell_formula_units_Z   2
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  0.740  0.678  0.483  1.0
  Mg  Mg1  1  0.260  0.322  0.517  1.0
  V  V2  1  0.500  0.000  0.000  1.0
  V  V3  1  0.000  0.500  0.000  1.0
  F  F4  1  0.147  0.667  0.743  1.0
  F  F5  1  0.298  0.015  0.257  1.0
  F  F6  1  0.853  0.333  0.257  1.0
  F  F7  1  0.342  0.536  0.310  1.0
  F  F8  1  0.702  0.985  0.743  1.0
  F  F9  1  0.213  0.213  0.796  1.0
  F  F10  1  0.658  0.464  0.690  1.0
  F  F11  1  0.787  0.787  0.204  1.0
[/CIF]
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