The material structure described by LiVF6 crystallizes in the orthorhombic Pna2_1 space group. Li(1) is bonded to one F(2), one F(4), one F(5), one F(6), and two equivalent F(1) atoms to form distorted LiF6 octahedra that share corners with two equivalent Li(1)F6 octahedra, corners with four equivalent V(1)F6 octahedra, and  an edgeedge with one V(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 32-51°. V(1) is bonded to one F(1), one F(2), one F(3), one F(4), one F(5), and one F(6) atom to form VF6 octahedra that share corners with four equivalent Li(1)F6 octahedra and  an edgeedge with one Li(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 32-48°. There are six inequivalent F sites. In the first F site, F(1) is bonded in a 3-coordinate geometry to two equivalent Li(1) and one V(1) atom. In the second F site, F(2) is bonded in a bent 150 degrees geometry to one Li(1) and one V(1) atom. In the third F site, F(3) is bonded in a single-bond geometry to one V(1) atom. In the fourth F site, F(4) is bonded in a bent 120 degrees geometry to one Li(1) and one V(1) atom. In the fifth F site, F(5) is bonded in a bent 150 degrees geometry to one Li(1) and one V(1) atom. In the sixth F site, F(6) is bonded in a bent 150 degrees geometry to one Li(1) and one V(1) atom. is represented by the CIF card [CIF]
data_LiVF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.002
_cell_length_b   8.694
_cell_length_c   9.694
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   421.602
_cell_formula_units_Z   4
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
  Li  Li0  1  0.015  0.876  0.119  1.0
  Li  Li1  1  0.515  0.376  0.381  1.0
  Li  Li2  1  0.015  0.624  0.619  1.0
  Li  Li3  1  0.515  0.124  0.881  1.0
  V  V4  1  0.000  0.247  0.129  1.0
  V  V5  1  0.500  0.747  0.371  1.0
  V  V6  1  0.000  0.253  0.629  1.0
  V  V7  1  0.500  0.753  0.871  1.0
  F  F8  1  0.829  0.105  0.015  1.0
  F  F9  1  0.291  0.243  0.015  1.0
  F  F10  1  0.855  0.397  0.032  1.0
  F  F11  1  0.130  0.074  0.215  1.0
  F  F12  1  0.178  0.371  0.246  1.0
  F  F13  1  0.715  0.245  0.246  1.0
  F  F14  1  0.215  0.745  0.254  1.0
  F  F15  1  0.678  0.871  0.254  1.0
  F  F16  1  0.630  0.574  0.285  1.0
  F  F17  1  0.355  0.897  0.468  1.0
  F  F18  1  0.791  0.743  0.485  1.0
  F  F19  1  0.329  0.605  0.485  1.0
  F  F20  1  0.829  0.395  0.515  1.0
  F  F21  1  0.291  0.257  0.515  1.0
  F  F22  1  0.855  0.103  0.532  1.0
  F  F23  1  0.130  0.426  0.715  1.0
  F  F24  1  0.178  0.129  0.746  1.0
  F  F25  1  0.715  0.255  0.746  1.0
  F  F26  1  0.215  0.755  0.754  1.0
  F  F27  1  0.678  0.629  0.754  1.0
  F  F28  1  0.630  0.926  0.785  1.0
  F  F29  1  0.355  0.603  0.968  1.0
  F  F30  1  0.791  0.757  0.985  1.0
  F  F31  1  0.329  0.895  0.985  1.0
[/CIF]
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The material structure described by LiVF6 crystallizes in the orthorhombic Pna2_1 space group. Li(1) is bonded to one F(2), one F(4), one F(5), one F(6), and two equivalent F(1) atoms to form distorted LiF6 octahedra that share corners with two equivalent Li(1)F6 octahedra, corners with four equivalent V(1)F6 octahedra, and  an edgeedge with one V(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 32-51°. V(1) is bonded to one F(1), one F(2), one F(3), one F(4), one F(5), and one F(6) atom to form VF6 octahedra that share corners with four equivalent Li(1)F6 octahedra and  an edgeedge with one Li(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 32-48°. There are six inequivalent F sites. In the first F site, F(1) is bonded in a 3-coordinate geometry to two equivalent Li(1) and one V(1) atom. In the second F site, F(2) is bonded in a bent 150 degrees geometry to one Li(1) and one V(1) atom. In the third F site, F(3) is bonded in a single-bond geometry to one V(1) atom. In the fourth F site, F(4) is bonded in a bent 120 degrees geometry to one Li(1) and one V(1) atom. In the fifth F site, F(5) is bonded in a bent 150 degrees geometry to one Li(1) and one V(1) atom. In the sixth F site, F(6) is bonded in a bent 150 degrees geometry to one Li(1) and one V(1) atom. is represented by the CIF card [CIF]
data_LiVF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.002
_cell_length_b   8.694
_cell_length_c   9.694
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   421.602
_cell_formula_units_Z   4
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
  Li  Li0  1  0.015  0.876  0.119  1.0
  Li  Li1  1  0.515  0.376  0.381  1.0
  Li  Li2  1  0.015  0.624  0.619  1.0
  Li  Li3  1  0.515  0.124  0.881  1.0
  V  V4  1  0.000  0.247  0.129  1.0
  V  V5  1  0.500  0.747  0.371  1.0
  V  V6  1  0.000  0.253  0.629  1.0
  V  V7  1  0.500  0.753  0.871  1.0
  F  F8  1  0.829  0.105  0.015  1.0
  F  F9  1  0.291  0.243  0.015  1.0
  F  F10  1  0.855  0.397  0.032  1.0
  F  F11  1  0.130  0.074  0.215  1.0
  F  F12  1  0.178  0.371  0.246  1.0
  F  F13  1  0.715  0.245  0.246  1.0
  F  F14  1  0.215  0.745  0.254  1.0
  F  F15  1  0.678  0.871  0.254  1.0
  F  F16  1  0.630  0.574  0.285  1.0
  F  F17  1  0.355  0.897  0.468  1.0
  F  F18  1  0.791  0.743  0.485  1.0
  F  F19  1  0.329  0.605  0.485  1.0
  F  F20  1  0.829  0.395  0.515  1.0
  F  F21  1  0.291  0.257  0.515  1.0
  F  F22  1  0.855  0.103  0.532  1.0
  F  F23  1  0.130  0.426  0.715  1.0
  F  F24  1  0.178  0.129  0.746  1.0
  F  F25  1  0.715  0.255  0.746  1.0
  F  F26  1  0.215  0.755  0.754  1.0
  F  F27  1  0.678  0.629  0.754  1.0
  F  F28  1  0.630  0.926  0.785  1.0
  F  F29  1  0.355  0.603  0.968  1.0
  F  F30  1  0.791  0.757  0.985  1.0
  F  F31  1  0.329  0.895  0.985  1.0
[/CIF]
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