The material described by Li3VF5 is Aluminum carbonitride-like structured and crystallizes in the trigonal P3_121 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one F(3), two equivalent F(1), and two equivalent F(2) atoms to form distorted LiF5 trigonal bipyramids that share corners with four equivalent Li(2)F4 tetrahedra and corners with five equivalent Li(1)F5 trigonal bipyramids. In the second Li site, Li(2) is bonded to two equivalent F(1) and two equivalent F(2) atoms to form distorted corner-sharing LiF4 tetrahedra. V(1) is bonded in a 5-coordinate geometry to one F(3), two equivalent F(1), and two equivalent F(2) atoms. There are three inequivalent F sites. In the first F site, F(1) is bonded to one Li(2), two equivalent Li(1), and one V(1) atom to form a mixture of edge and corner-sharing FLi3V tetrahedra. In the second F site, F(2) is bonded to one Li(2), two equivalent Li(1), and one V(1) atom to form a mixture of distorted edge and corner-sharing FLi3V tetrahedra. In the third F site, F(3) is bonded in a 3-coordinate geometry to two equivalent Li(1) and one V(1) atom. is represented by the CIF card [CIF]
data_Li3VF5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.957
_cell_length_b   4.957
_cell_length_c   13.548
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   288.337
_cell_formula_units_Z   3
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  0.651  0.022  0.079  1.0
  Li  Li1  1  0.709  0.000  0.833  1.0
  Li  Li2  1  0.000  0.709  0.167  1.0
  Li  Li3  1  0.978  0.629  0.413  1.0
  Li  Li4  1  0.291  0.291  0.500  1.0
  Li  Li5  1  0.371  0.349  0.746  1.0
  Li  Li6  1  0.022  0.651  0.921  1.0
  Li  Li7  1  0.349  0.371  0.254  1.0
  Li  Li8  1  0.629  0.978  0.587  1.0
  V  V9  1  0.000  0.679  0.667  1.0
  V  V10  1  0.679  0.000  0.333  1.0
  V  V11  1  0.321  0.321  0.000  1.0
  F  F12  1  0.966  0.428  0.271  1.0
  F  F13  1  0.856  0.219  0.469  1.0
  F  F14  1  0.636  0.781  0.197  1.0
  F  F15  1  0.774  0.774  0.000  1.0
  F  F16  1  0.000  0.226  0.667  1.0
  F  F17  1  0.572  0.539  0.604  1.0
  F  F18  1  0.144  0.364  0.864  1.0
  F  F19  1  0.781  0.636  0.803  1.0
  F  F20  1  0.219  0.856  0.531  1.0
  F  F21  1  0.364  0.144  0.136  1.0
  F  F22  1  0.226  0.000  0.333  1.0
  F  F23  1  0.428  0.966  0.729  1.0
  F  F24  1  0.034  0.461  0.063  1.0
  F  F25  1  0.461  0.034  0.937  1.0
  F  F26  1  0.539  0.572  0.396  1.0
[/CIF]
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The material described by Li3VF5 is Aluminum carbonitride-like structured and crystallizes in the trigonal P3_121 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one F(3), two equivalent F(1), and two equivalent F(2) atoms to form distorted LiF5 trigonal bipyramids that share corners with four equivalent Li(2)F4 tetrahedra and corners with five equivalent Li(1)F5 trigonal bipyramids. In the second Li site, Li(2) is bonded to two equivalent F(1) and two equivalent F(2) atoms to form distorted corner-sharing LiF4 tetrahedra. V(1) is bonded in a 5-coordinate geometry to one F(3), two equivalent F(1), and two equivalent F(2) atoms. There are three inequivalent F sites. In the first F site, F(1) is bonded to one Li(2), two equivalent Li(1), and one V(1) atom to form a mixture of edge and corner-sharing FLi3V tetrahedra. In the second F site, F(2) is bonded to one Li(2), two equivalent Li(1), and one V(1) atom to form a mixture of distorted edge and corner-sharing FLi3V tetrahedra. In the third F site, F(3) is bonded in a 3-coordinate geometry to two equivalent Li(1) and one V(1) atom. is represented by the CIF card [CIF]
data_Li3VF5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.957
_cell_length_b   4.957
_cell_length_c   13.548
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   288.337
_cell_formula_units_Z   3
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  0.651  0.022  0.079  1.0
  Li  Li1  1  0.709  0.000  0.833  1.0
  Li  Li2  1  0.000  0.709  0.167  1.0
  Li  Li3  1  0.978  0.629  0.413  1.0
  Li  Li4  1  0.291  0.291  0.500  1.0
  Li  Li5  1  0.371  0.349  0.746  1.0
  Li  Li6  1  0.022  0.651  0.921  1.0
  Li  Li7  1  0.349  0.371  0.254  1.0
  Li  Li8  1  0.629  0.978  0.587  1.0
  V  V9  1  0.000  0.679  0.667  1.0
  V  V10  1  0.679  0.000  0.333  1.0
  V  V11  1  0.321  0.321  0.000  1.0
  F  F12  1  0.966  0.428  0.271  1.0
  F  F13  1  0.856  0.219  0.469  1.0
  F  F14  1  0.636  0.781  0.197  1.0
  F  F15  1  0.774  0.774  0.000  1.0
  F  F16  1  0.000  0.226  0.667  1.0
  F  F17  1  0.572  0.539  0.604  1.0
  F  F18  1  0.144  0.364  0.864  1.0
  F  F19  1  0.781  0.636  0.803  1.0
  F  F20  1  0.219  0.856  0.531  1.0
  F  F21  1  0.364  0.144  0.136  1.0
  F  F22  1  0.226  0.000  0.333  1.0
  F  F23  1  0.428  0.966  0.729  1.0
  F  F24  1  0.034  0.461  0.063  1.0
  F  F25  1  0.461  0.034  0.937  1.0
  F  F26  1  0.539  0.572  0.396  1.0
[/CIF]
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