The material described by LiVF6 crystallizes in the monoclinic P2_1 space group. Li(1) is bonded in a 6-coordinate geometry to one F(1), one F(2), one F(3), one F(4), one F(5), and one F(6) atom. V(1) is bonded in an octahedral geometry to one F(1), one F(2), one F(3), one F(4), one F(5), and one F(6) atom. There are six inequivalent F sites. In the first F site, F(1) is bonded in a water-like geometry to one 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 distorted bent 150 degrees geometry to one Li(1) and one V(1) atom. In the fourth F site, F(4) is bonded in a linear geometry to one Li(1) and one V(1) atom. In the fifth F site, F(5) is bonded in a distorted water-like 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   8.637
_cell_length_b   5.044
_cell_length_c   5.167
_cell_angle_alpha   69.635
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   211.038
_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  0.322  0.895  0.043  1.0
  Li  Li1  1  0.822  0.105  0.957  1.0
  V  V2  1  0.003  0.756  0.508  1.0
  V  V3  1  0.503  0.244  0.492  1.0
  F  F4  1  0.856  0.720  0.268  1.0
  F  F5  1  0.479  0.617  0.288  1.0
  F  F6  1  0.155  0.675  0.301  1.0
  F  F7  1  0.650  0.196  0.264  1.0
  F  F8  1  0.011  0.120  0.283  1.0
  F  F9  1  0.357  0.154  0.285  1.0
  F  F10  1  0.655  0.325  0.699  1.0
  F  F11  1  0.979  0.383  0.712  1.0
  F  F12  1  0.356  0.280  0.732  1.0
  F  F13  1  0.857  0.846  0.715  1.0
  F  F14  1  0.511  0.880  0.717  1.0
  F  F15  1  0.150  0.804  0.736  1.0
[/CIF]
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The material described by LiVF6 crystallizes in the monoclinic P2_1 space group. Li(1) is bonded in a 6-coordinate geometry to one F(1), one F(2), one F(3), one F(4), one F(5), and one F(6) atom. V(1) is bonded in an octahedral geometry to one F(1), one F(2), one F(3), one F(4), one F(5), and one F(6) atom. There are six inequivalent F sites. In the first F site, F(1) is bonded in a water-like geometry to one 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 distorted bent 150 degrees geometry to one Li(1) and one V(1) atom. In the fourth F site, F(4) is bonded in a linear geometry to one Li(1) and one V(1) atom. In the fifth F site, F(5) is bonded in a distorted water-like 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   8.637
_cell_length_b   5.044
_cell_length_c   5.167
_cell_angle_alpha   69.635
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   211.038
_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  0.322  0.895  0.043  1.0
  Li  Li1  1  0.822  0.105  0.957  1.0
  V  V2  1  0.003  0.756  0.508  1.0
  V  V3  1  0.503  0.244  0.492  1.0
  F  F4  1  0.856  0.720  0.268  1.0
  F  F5  1  0.479  0.617  0.288  1.0
  F  F6  1  0.155  0.675  0.301  1.0
  F  F7  1  0.650  0.196  0.264  1.0
  F  F8  1  0.011  0.120  0.283  1.0
  F  F9  1  0.357  0.154  0.285  1.0
  F  F10  1  0.655  0.325  0.699  1.0
  F  F11  1  0.979  0.383  0.712  1.0
  F  F12  1  0.356  0.280  0.732  1.0
  F  F13  1  0.857  0.846  0.715  1.0
  F  F14  1  0.511  0.880  0.717  1.0
  F  F15  1  0.150  0.804  0.736  1.0
[/CIF]
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