The structure described by Li3V(PO4)2 crystallizes in the monoclinic C2/m space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 4-coordinate geometry to one O(1), one O(2), and two equivalent O(3) atoms. In the second Li site, Li(2) is bonded to two equivalent O(2) and four equivalent O(3) atoms to form LiO6 octahedra that share corners with six equivalent P(1)O4 tetrahedra and edges with two equivalent V(1)O6 octahedra. V(1) is bonded to two equivalent O(1) and four equivalent O(3) atoms to form VO6 octahedra that share corners with six equivalent P(1)O4 tetrahedra and edges with two equivalent Li(2)O6 octahedra. P(1) is bonded to one O(1), one O(2), and two equivalent O(3) atoms to form PO4 tetrahedra that share corners with three equivalent Li(2)O6 octahedra and corners with three equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 45-55°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Li(1), one V(1), and one P(1) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Li(1), one Li(2), and one P(1) atom. In the third O site, O(3) is bonded to one Li(1), one Li(2), one V(1), and one P(1) atom to form a mixture of distorted corner and edge-sharing OLi2VP trigonal pyramids. is represented by the CIF card [CIF]
data_Li3V(PO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.918
_cell_length_b   4.918
_cell_length_c   6.276
_cell_angle_alpha   89.651
_cell_angle_beta   89.651
_cell_angle_gamma   67.546
_symmetry_Int_Tables_number   1
_cell_volume   140.283
_cell_formula_units_Z   1
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  0.175  0.175  0.273  1.0
  Li  Li1  1  0.500  0.500  0.500  1.0
  Li  Li2  1  0.825  0.825  0.727  1.0
  V  V3  1  0.500  0.500  0.000  1.0
  P  P4  1  0.150  0.150  0.763  1.0
  P  P5  1  0.850  0.850  0.237  1.0
  O  O6  1  0.740  0.740  0.033  1.0
  O  O7  1  0.746  0.746  0.437  1.0
  O  O8  1  0.804  0.263  0.771  1.0
  O  O9  1  0.263  0.804  0.771  1.0
  O  O10  1  0.737  0.196  0.229  1.0
  O  O11  1  0.196  0.737  0.229  1.0
  O  O12  1  0.260  0.260  0.967  1.0
  O  O13  1  0.254  0.254  0.563  1.0
[/CIF]
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The structure described by Li3V(PO4)2 crystallizes in the monoclinic C2/m space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 4-coordinate geometry to one O(1), one O(2), and two equivalent O(3) atoms. In the second Li site, Li(2) is bonded to two equivalent O(2) and four equivalent O(3) atoms to form LiO6 octahedra that share corners with six equivalent P(1)O4 tetrahedra and edges with two equivalent V(1)O6 octahedra. V(1) is bonded to two equivalent O(1) and four equivalent O(3) atoms to form VO6 octahedra that share corners with six equivalent P(1)O4 tetrahedra and edges with two equivalent Li(2)O6 octahedra. P(1) is bonded to one O(1), one O(2), and two equivalent O(3) atoms to form PO4 tetrahedra that share corners with three equivalent Li(2)O6 octahedra and corners with three equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 45-55°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Li(1), one V(1), and one P(1) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Li(1), one Li(2), and one P(1) atom. In the third O site, O(3) is bonded to one Li(1), one Li(2), one V(1), and one P(1) atom to form a mixture of distorted corner and edge-sharing OLi2VP trigonal pyramids. is represented by the CIF card [CIF]
data_Li3V(PO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.918
_cell_length_b   4.918
_cell_length_c   6.276
_cell_angle_alpha   89.651
_cell_angle_beta   89.651
_cell_angle_gamma   67.546
_symmetry_Int_Tables_number   1
_cell_volume   140.283
_cell_formula_units_Z   1
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  0.175  0.175  0.273  1.0
  Li  Li1  1  0.500  0.500  0.500  1.0
  Li  Li2  1  0.825  0.825  0.727  1.0
  V  V3  1  0.500  0.500  0.000  1.0
  P  P4  1  0.150  0.150  0.763  1.0
  P  P5  1  0.850  0.850  0.237  1.0
  O  O6  1  0.740  0.740  0.033  1.0
  O  O7  1  0.746  0.746  0.437  1.0
  O  O8  1  0.804  0.263  0.771  1.0
  O  O9  1  0.263  0.804  0.771  1.0
  O  O10  1  0.737  0.196  0.229  1.0
  O  O11  1  0.196  0.737  0.229  1.0
  O  O12  1  0.260  0.260  0.967  1.0
  O  O13  1  0.254  0.254  0.563  1.0
[/CIF]
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