The compound described by Li4VO4F crystallizes in the monoclinic P2_1 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded in a distorted rectangular see-saw-like geometry to one O(2), one O(3), one O(4), and one F(1) atom. In the second Li site, Li(2) is bonded in a 4-coordinate geometry to one O(1), one O(2), one O(3), and one F(1) atom. In the third Li site, Li(3) is bonded in a rectangular see-saw-like geometry to one O(1), one O(3), one O(4), and one F(1) atom. In the fourth Li site, Li(4) is bonded to one O(1), one O(3), one O(4), and one F(1) atom to form distorted LiO3F tetrahedra that share corners with three equivalent V(1)O4 tetrahedra. V(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form VO4 tetrahedra that share corners with three equivalent Li(4)O3F tetrahedra. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted rectangular see-saw-like geometry to one Li(2), one Li(3), one Li(4), and one V(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Li(1), one Li(2), and one V(1) atom. In the third O site, O(3) is bonded in a distorted trigonal bipyramidal geometry to one Li(1), one Li(2), one Li(3), one Li(4), and one V(1) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Li(1), one Li(3), one Li(4), and one V(1) atom. F(1) is bonded in a rectangular see-saw-like geometry to one Li(1), one Li(2), one Li(3), and one Li(4) atom. is represented by the CIF card [CIF]
data_Li4VO4F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.412
_cell_length_b   5.133
_cell_length_c   5.549
_cell_angle_alpha   63.307
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   239.528
_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  0.522  0.570  0.118  1.0
  Li  Li1  1  0.751  0.399  0.464  1.0
  Li  Li2  1  0.496  0.192  0.652  1.0
  Li  Li3  1  0.042  0.259  0.430  1.0
  Li  Li4  1  0.542  0.741  0.570  1.0
  Li  Li5  1  0.996  0.808  0.348  1.0
  Li  Li6  1  0.251  0.601  0.536  1.0
  Li  Li7  1  0.022  0.430  0.882  1.0
  V  V8  1  0.218  0.876  0.885  1.0
  V  V9  1  0.718  0.124  0.115  1.0
  O  O10  1  0.146  0.634  0.198  1.0
  O  O11  1  0.701  0.774  0.153  1.0
  O  O12  1  0.613  0.151  0.364  1.0
  O  O13  1  0.895  0.186  0.182  1.0
  O  O14  1  0.395  0.814  0.818  1.0
  O  O15  1  0.113  0.849  0.636  1.0
  O  O16  1  0.201  0.226  0.847  1.0
  O  O17  1  0.646  0.366  0.802  1.0
  F  F18  1  0.428  0.563  0.418  1.0
  F  F19  1  0.928  0.437  0.582  1.0
[/CIF]
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The compound described by Li4VO4F crystallizes in the monoclinic P2_1 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded in a distorted rectangular see-saw-like geometry to one O(2), one O(3), one O(4), and one F(1) atom. In the second Li site, Li(2) is bonded in a 4-coordinate geometry to one O(1), one O(2), one O(3), and one F(1) atom. In the third Li site, Li(3) is bonded in a rectangular see-saw-like geometry to one O(1), one O(3), one O(4), and one F(1) atom. In the fourth Li site, Li(4) is bonded to one O(1), one O(3), one O(4), and one F(1) atom to form distorted LiO3F tetrahedra that share corners with three equivalent V(1)O4 tetrahedra. V(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form VO4 tetrahedra that share corners with three equivalent Li(4)O3F tetrahedra. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted rectangular see-saw-like geometry to one Li(2), one Li(3), one Li(4), and one V(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Li(1), one Li(2), and one V(1) atom. In the third O site, O(3) is bonded in a distorted trigonal bipyramidal geometry to one Li(1), one Li(2), one Li(3), one Li(4), and one V(1) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Li(1), one Li(3), one Li(4), and one V(1) atom. F(1) is bonded in a rectangular see-saw-like geometry to one Li(1), one Li(2), one Li(3), and one Li(4) atom. is represented by the CIF card [CIF]
data_Li4VO4F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.412
_cell_length_b   5.133
_cell_length_c   5.549
_cell_angle_alpha   63.307
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   239.528
_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  0.522  0.570  0.118  1.0
  Li  Li1  1  0.751  0.399  0.464  1.0
  Li  Li2  1  0.496  0.192  0.652  1.0
  Li  Li3  1  0.042  0.259  0.430  1.0
  Li  Li4  1  0.542  0.741  0.570  1.0
  Li  Li5  1  0.996  0.808  0.348  1.0
  Li  Li6  1  0.251  0.601  0.536  1.0
  Li  Li7  1  0.022  0.430  0.882  1.0
  V  V8  1  0.218  0.876  0.885  1.0
  V  V9  1  0.718  0.124  0.115  1.0
  O  O10  1  0.146  0.634  0.198  1.0
  O  O11  1  0.701  0.774  0.153  1.0
  O  O12  1  0.613  0.151  0.364  1.0
  O  O13  1  0.895  0.186  0.182  1.0
  O  O14  1  0.395  0.814  0.818  1.0
  O  O15  1  0.113  0.849  0.636  1.0
  O  O16  1  0.201  0.226  0.847  1.0
  O  O17  1  0.646  0.366  0.802  1.0
  F  F18  1  0.428  0.563  0.418  1.0
  F  F19  1  0.928  0.437  0.582  1.0
[/CIF]
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