The compound described by Li4VF6 crystallizes in the monoclinic Cc space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded in a distorted see-saw-like geometry to one F(1), one F(2), one F(4), and one F(6) atom. In the second Li site, Li(2) is bonded to one F(1), one F(2), one F(3), and one F(6) atom to form LiF4 tetrahedra that share corners with four equivalent V(1)F6 octahedra and corners with two equivalent Li(4)F4 tetrahedra. The corner-sharing octahedral tilt angles range from 38-55°. In the third Li site, Li(3) is bonded in a distorted see-saw-like geometry to one F(2), one F(4), one F(5), and one F(6) atom. In the fourth Li site, Li(4) is bonded to one F(1), one F(3), one F(4), and one F(5) atom to form distorted LiF4 tetrahedra that share corners with two equivalent Li(2)F4 tetrahedra and edges with two equivalent V(1)F6 octahedra. 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(2)F4 tetrahedra and edges with two equivalent Li(4)F4 tetrahedra. There are six inequivalent F sites. In the first F site, F(1) is bonded in a rectangular see-saw-like geometry to one Li(1), one Li(2), one Li(4), and one V(1) atom. In the second F site, F(2) is bonded in a distorted see-saw-like geometry to one Li(1), one Li(2), one Li(3), and one V(1) atom. In the third F site, F(3) is bonded in a distorted trigonal non-coplanar geometry to one Li(2), one Li(4), and one V(1) atom. In the fourth F site, F(4) is bonded to one Li(1), one Li(3), one Li(4), and one V(1) atom to form a mixture of corner and edge-sharing FLi3V trigonal pyramids. In the fifth F site, F(5) is bonded in a 3-coordinate geometry to one Li(3), one Li(4), and one V(1) atom. In the sixth F site, F(6) is bonded to one Li(1), one Li(2), one Li(3), and one V(1) atom to form a mixture of distorted corner and edge-sharing FLi3V trigonal pyramids. is represented by the CIF file [CIF]
data_Li4VF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.499
_cell_length_b   5.499
_cell_length_c   10.705
_cell_angle_alpha   82.612
_cell_angle_beta   82.612
_cell_angle_gamma   57.585
_symmetry_Int_Tables_number   1
_cell_volume   270.350
_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
  Li  Li0  1  1.000  0.272  0.925  1.0
  Li  Li1  1  0.632  0.007  0.825  1.0
  Li  Li2  1  0.164  0.782  0.696  1.0
  Li  Li3  1  0.782  0.164  0.196  1.0
  Li  Li4  1  0.544  0.251  0.553  1.0
  Li  Li5  1  0.272  1.000  0.425  1.0
  Li  Li6  1  0.251  0.544  0.053  1.0
  Li  Li7  1  0.007  0.632  0.325  1.0
  V  V8  1  0.958  0.364  0.647  1.0
  V  V9  1  0.364  0.958  0.147  1.0
  F  F10  1  0.385  0.183  0.969  1.0
  F  F11  1  0.944  0.621  0.787  1.0
  F  F12  1  0.393  0.110  0.692  1.0
  F  F13  1  0.044  0.963  0.053  1.0
  F  F14  1  0.522  0.587  0.597  1.0
  F  F15  1  0.145  0.883  0.303  1.0
  F  F16  1  0.183  0.385  0.469  1.0
  F  F17  1  0.963  0.044  0.553  1.0
  F  F18  1  0.883  0.145  0.803  1.0
  F  F19  1  0.587  0.522  0.097  1.0
  F  F20  1  0.621  0.944  0.287  1.0
  F  F21  1  0.110  0.393  0.192  1.0
[/CIF]
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The compound described by Li4VF6 crystallizes in the monoclinic Cc space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded in a distorted see-saw-like geometry to one F(1), one F(2), one F(4), and one F(6) atom. In the second Li site, Li(2) is bonded to one F(1), one F(2), one F(3), and one F(6) atom to form LiF4 tetrahedra that share corners with four equivalent V(1)F6 octahedra and corners with two equivalent Li(4)F4 tetrahedra. The corner-sharing octahedral tilt angles range from 38-55°. In the third Li site, Li(3) is bonded in a distorted see-saw-like geometry to one F(2), one F(4), one F(5), and one F(6) atom. In the fourth Li site, Li(4) is bonded to one F(1), one F(3), one F(4), and one F(5) atom to form distorted LiF4 tetrahedra that share corners with two equivalent Li(2)F4 tetrahedra and edges with two equivalent V(1)F6 octahedra. 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(2)F4 tetrahedra and edges with two equivalent Li(4)F4 tetrahedra. There are six inequivalent F sites. In the first F site, F(1) is bonded in a rectangular see-saw-like geometry to one Li(1), one Li(2), one Li(4), and one V(1) atom. In the second F site, F(2) is bonded in a distorted see-saw-like geometry to one Li(1), one Li(2), one Li(3), and one V(1) atom. In the third F site, F(3) is bonded in a distorted trigonal non-coplanar geometry to one Li(2), one Li(4), and one V(1) atom. In the fourth F site, F(4) is bonded to one Li(1), one Li(3), one Li(4), and one V(1) atom to form a mixture of corner and edge-sharing FLi3V trigonal pyramids. In the fifth F site, F(5) is bonded in a 3-coordinate geometry to one Li(3), one Li(4), and one V(1) atom. In the sixth F site, F(6) is bonded to one Li(1), one Li(2), one Li(3), and one V(1) atom to form a mixture of distorted corner and edge-sharing FLi3V trigonal pyramids. is represented by the CIF file [CIF]
data_Li4VF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.499
_cell_length_b   5.499
_cell_length_c   10.705
_cell_angle_alpha   82.612
_cell_angle_beta   82.612
_cell_angle_gamma   57.585
_symmetry_Int_Tables_number   1
_cell_volume   270.350
_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
  Li  Li0  1  1.000  0.272  0.925  1.0
  Li  Li1  1  0.632  0.007  0.825  1.0
  Li  Li2  1  0.164  0.782  0.696  1.0
  Li  Li3  1  0.782  0.164  0.196  1.0
  Li  Li4  1  0.544  0.251  0.553  1.0
  Li  Li5  1  0.272  1.000  0.425  1.0
  Li  Li6  1  0.251  0.544  0.053  1.0
  Li  Li7  1  0.007  0.632  0.325  1.0
  V  V8  1  0.958  0.364  0.647  1.0
  V  V9  1  0.364  0.958  0.147  1.0
  F  F10  1  0.385  0.183  0.969  1.0
  F  F11  1  0.944  0.621  0.787  1.0
  F  F12  1  0.393  0.110  0.692  1.0
  F  F13  1  0.044  0.963  0.053  1.0
  F  F14  1  0.522  0.587  0.597  1.0
  F  F15  1  0.145  0.883  0.303  1.0
  F  F16  1  0.183  0.385  0.469  1.0
  F  F17  1  0.963  0.044  0.553  1.0
  F  F18  1  0.883  0.145  0.803  1.0
  F  F19  1  0.587  0.522  0.097  1.0
  F  F20  1  0.621  0.944  0.287  1.0
  F  F21  1  0.110  0.393  0.192  1.0
[/CIF]
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