The material described by LiVF5 crystallizes in the orthorhombic Pna2_1 space group. Li(1) is bonded in a 5-coordinate geometry to one F(3), one F(4), one F(5), and two equivalent F(1) atoms. V(1) is bonded to one F(1), one F(4), one F(5), two equivalent F(2), and two equivalent F(3) atoms to form edge-sharing VF7 pentagonal bipyramids. There are five inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal planar geometry to two equivalent Li(1) and one V(1) atom. In the second F site, F(2) is bonded in a water-like geometry to two equivalent V(1) atoms. In the third F site, F(3) is bonded in a distorted trigonal non-coplanar geometry to one Li(1) and two equivalent V(1) atoms. In the fourth F site, F(4) is bonded in a bent 150 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. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiVF5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.244
_cell_length_b   6.384
_cell_length_c   9.050
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   360.752
_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  0.544  0.779  0.148  1.0
  Li  Li1  1  0.044  0.279  0.352  1.0
  Li  Li2  1  0.956  0.779  0.648  1.0
  Li  Li3  1  0.456  0.279  0.852  1.0
  V  V4  1  0.079  0.000  0.006  1.0
  V  V5  1  0.579  0.500  0.494  1.0
  V  V6  1  0.421  0.000  0.506  1.0
  V  V7  1  0.921  0.500  0.994  1.0
  F  F8  1  0.373  0.001  0.008  1.0
  F  F9  1  0.829  0.192  0.004  1.0
  F  F10  1  0.827  0.807  0.043  1.0
  F  F11  1  0.986  0.473  0.194  1.0
  F  F12  1  0.066  0.041  0.209  1.0
  F  F13  1  0.566  0.541  0.291  1.0
  F  F14  1  0.486  0.973  0.306  1.0
  F  F15  1  0.327  0.307  0.457  1.0
  F  F16  1  0.329  0.692  0.496  1.0
  F  F17  1  0.873  0.501  0.492  1.0
  F  F18  1  0.127  0.001  0.508  1.0
  F  F19  1  0.671  0.192  0.504  1.0
  F  F20  1  0.673  0.807  0.543  1.0
  F  F21  1  0.514  0.473  0.694  1.0
  F  F22  1  0.434  0.041  0.709  1.0
  F  F23  1  0.934  0.541  0.791  1.0
  F  F24  1  0.014  0.973  0.806  1.0
  F  F25  1  0.173  0.307  0.957  1.0
  F  F26  1  0.171  0.692  0.996  1.0
  F  F27  1  0.627  0.501  0.992  1.0
[/CIF]
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The material described by LiVF5 crystallizes in the orthorhombic Pna2_1 space group. Li(1) is bonded in a 5-coordinate geometry to one F(3), one F(4), one F(5), and two equivalent F(1) atoms. V(1) is bonded to one F(1), one F(4), one F(5), two equivalent F(2), and two equivalent F(3) atoms to form edge-sharing VF7 pentagonal bipyramids. There are five inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal planar geometry to two equivalent Li(1) and one V(1) atom. In the second F site, F(2) is bonded in a water-like geometry to two equivalent V(1) atoms. In the third F site, F(3) is bonded in a distorted trigonal non-coplanar geometry to one Li(1) and two equivalent V(1) atoms. In the fourth F site, F(4) is bonded in a bent 150 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. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiVF5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.244
_cell_length_b   6.384
_cell_length_c   9.050
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   360.752
_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  0.544  0.779  0.148  1.0
  Li  Li1  1  0.044  0.279  0.352  1.0
  Li  Li2  1  0.956  0.779  0.648  1.0
  Li  Li3  1  0.456  0.279  0.852  1.0
  V  V4  1  0.079  0.000  0.006  1.0
  V  V5  1  0.579  0.500  0.494  1.0
  V  V6  1  0.421  0.000  0.506  1.0
  V  V7  1  0.921  0.500  0.994  1.0
  F  F8  1  0.373  0.001  0.008  1.0
  F  F9  1  0.829  0.192  0.004  1.0
  F  F10  1  0.827  0.807  0.043  1.0
  F  F11  1  0.986  0.473  0.194  1.0
  F  F12  1  0.066  0.041  0.209  1.0
  F  F13  1  0.566  0.541  0.291  1.0
  F  F14  1  0.486  0.973  0.306  1.0
  F  F15  1  0.327  0.307  0.457  1.0
  F  F16  1  0.329  0.692  0.496  1.0
  F  F17  1  0.873  0.501  0.492  1.0
  F  F18  1  0.127  0.001  0.508  1.0
  F  F19  1  0.671  0.192  0.504  1.0
  F  F20  1  0.673  0.807  0.543  1.0
  F  F21  1  0.514  0.473  0.694  1.0
  F  F22  1  0.434  0.041  0.709  1.0
  F  F23  1  0.934  0.541  0.791  1.0
  F  F24  1  0.014  0.973  0.806  1.0
  F  F25  1  0.173  0.307  0.957  1.0
  F  F26  1  0.171  0.692  0.996  1.0
  F  F27  1  0.627  0.501  0.992  1.0
[/CIF]
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