The material described by LiV2(PO4)3 crystallizes in the monoclinic C2/c space group. Li(1) is bonded in a 6-coordinate geometry to two equivalent O(5) and four equivalent O(6) atoms. V(1) is bonded to one O(1), one O(3), one O(4), one O(5), and two equivalent O(2) atoms to form VO6 octahedra that share corners with two equivalent P(1)O4 tetrahedra, corners with four equivalent P(2)O4 tetrahedra, and  an edgeedge with one V(1)O6 octahedra. There are two inequivalent P sites. In the first P site, P(1) is bonded to two equivalent O(3) and two equivalent O(5) atoms to form PO4 tetrahedra that share corners with four equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 46-47°. In the second P site, P(2) is bonded to one O(1), one O(2), one O(4), and one O(6) atom to form PO4 tetrahedra that share corners with four equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 41-58°. There are six inequivalent O sites. In the first O site, O(6) is bonded in a 3-coordinate geometry to two equivalent Li(1) and one P(2) atom. In the second O site, O(1) is bonded in a bent 150 degrees geometry to one V(1) and one P(2) atom. In the third O site, O(2) is bonded in a distorted trigonal planar geometry to two equivalent V(1) and one P(2) atom. In the fourth O site, O(3) is bonded in a distorted bent 120 degrees geometry to one V(1) and one P(1) atom. In the fifth O site, O(4) is bonded in a bent 150 degrees geometry to one V(1) and one P(2) atom. In the sixth O site, O(5) is bonded in a distorted trigonal planar geometry to one Li(1), one V(1), and one P(1) atom. is represented by the CIF file [CIF]
data_LiV2(PO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.667
_cell_length_b   8.667
_cell_length_c   6.333
_cell_angle_alpha   73.772
_cell_angle_beta   73.772
_cell_angle_gamma   92.182
_symmetry_Int_Tables_number   1
_cell_volume   435.033
_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  0.500  0.500  0.500  1.0
  Li  Li1  1  0.500  0.500  0.000  1.0
  V  V2  1  0.625  0.941  0.636  1.0
  V  V3  1  0.941  0.625  0.136  1.0
  V  V4  1  0.059  0.375  0.864  1.0
  V  V5  1  0.375  0.059  0.364  1.0
  P  P6  1  0.279  0.721  0.750  1.0
  P  P7  1  0.644  0.836  0.150  1.0
  P  P8  1  0.836  0.644  0.650  1.0
  P  P9  1  0.164  0.356  0.350  1.0
  P  P10  1  0.356  0.164  0.850  1.0
  P  P11  1  0.721  0.279  0.250  1.0
  O  O12  1  0.637  0.953  0.916  1.0
  O  O13  1  0.596  0.940  0.324  1.0
  O  O14  1  0.265  0.851  0.533  1.0
  O  O15  1  0.149  0.735  0.967  1.0
  O  O16  1  0.804  0.825  0.612  1.0
  O  O17  1  0.453  0.750  0.768  1.0
  O  O18  1  0.825  0.804  0.112  1.0
  O  O19  1  0.940  0.596  0.824  1.0
  O  O20  1  0.534  0.682  0.231  1.0
  O  O21  1  0.250  0.547  0.732  1.0
  O  O22  1  0.953  0.637  0.416  1.0
  O  O23  1  0.682  0.534  0.731  1.0
  O  O24  1  0.318  0.466  0.269  1.0
  O  O25  1  0.047  0.363  0.584  1.0
  O  O26  1  0.750  0.453  0.268  1.0
  O  O27  1  0.466  0.318  0.769  1.0
  O  O28  1  0.060  0.404  0.176  1.0
  O  O29  1  0.175  0.196  0.888  1.0
  O  O30  1  0.547  0.250  0.232  1.0
  O  O31  1  0.196  0.175  0.388  1.0
  O  O32  1  0.851  0.265  0.033  1.0
  O  O33  1  0.735  0.149  0.467  1.0
  O  O34  1  0.404  0.060  0.676  1.0
  O  O35  1  0.363  0.047  0.084  1.0
[/CIF]
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The material described by LiV2(PO4)3 crystallizes in the monoclinic C2/c space group. Li(1) is bonded in a 6-coordinate geometry to two equivalent O(5) and four equivalent O(6) atoms. V(1) is bonded to one O(1), one O(3), one O(4), one O(5), and two equivalent O(2) atoms to form VO6 octahedra that share corners with two equivalent P(1)O4 tetrahedra, corners with four equivalent P(2)O4 tetrahedra, and  an edgeedge with one V(1)O6 octahedra. There are two inequivalent P sites. In the first P site, P(1) is bonded to two equivalent O(3) and two equivalent O(5) atoms to form PO4 tetrahedra that share corners with four equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 46-47°. In the second P site, P(2) is bonded to one O(1), one O(2), one O(4), and one O(6) atom to form PO4 tetrahedra that share corners with four equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 41-58°. There are six inequivalent O sites. In the first O site, O(6) is bonded in a 3-coordinate geometry to two equivalent Li(1) and one P(2) atom. In the second O site, O(1) is bonded in a bent 150 degrees geometry to one V(1) and one P(2) atom. In the third O site, O(2) is bonded in a distorted trigonal planar geometry to two equivalent V(1) and one P(2) atom. In the fourth O site, O(3) is bonded in a distorted bent 120 degrees geometry to one V(1) and one P(1) atom. In the fifth O site, O(4) is bonded in a bent 150 degrees geometry to one V(1) and one P(2) atom. In the sixth O site, O(5) is bonded in a distorted trigonal planar geometry to one Li(1), one V(1), and one P(1) atom. is represented by the CIF file [CIF]
data_LiV2(PO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.667
_cell_length_b   8.667
_cell_length_c   6.333
_cell_angle_alpha   73.772
_cell_angle_beta   73.772
_cell_angle_gamma   92.182
_symmetry_Int_Tables_number   1
_cell_volume   435.033
_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  0.500  0.500  0.500  1.0
  Li  Li1  1  0.500  0.500  0.000  1.0
  V  V2  1  0.625  0.941  0.636  1.0
  V  V3  1  0.941  0.625  0.136  1.0
  V  V4  1  0.059  0.375  0.864  1.0
  V  V5  1  0.375  0.059  0.364  1.0
  P  P6  1  0.279  0.721  0.750  1.0
  P  P7  1  0.644  0.836  0.150  1.0
  P  P8  1  0.836  0.644  0.650  1.0
  P  P9  1  0.164  0.356  0.350  1.0
  P  P10  1  0.356  0.164  0.850  1.0
  P  P11  1  0.721  0.279  0.250  1.0
  O  O12  1  0.637  0.953  0.916  1.0
  O  O13  1  0.596  0.940  0.324  1.0
  O  O14  1  0.265  0.851  0.533  1.0
  O  O15  1  0.149  0.735  0.967  1.0
  O  O16  1  0.804  0.825  0.612  1.0
  O  O17  1  0.453  0.750  0.768  1.0
  O  O18  1  0.825  0.804  0.112  1.0
  O  O19  1  0.940  0.596  0.824  1.0
  O  O20  1  0.534  0.682  0.231  1.0
  O  O21  1  0.250  0.547  0.732  1.0
  O  O22  1  0.953  0.637  0.416  1.0
  O  O23  1  0.682  0.534  0.731  1.0
  O  O24  1  0.318  0.466  0.269  1.0
  O  O25  1  0.047  0.363  0.584  1.0
  O  O26  1  0.750  0.453  0.268  1.0
  O  O27  1  0.466  0.318  0.769  1.0
  O  O28  1  0.060  0.404  0.176  1.0
  O  O29  1  0.175  0.196  0.888  1.0
  O  O30  1  0.547  0.250  0.232  1.0
  O  O31  1  0.196  0.175  0.388  1.0
  O  O32  1  0.851  0.265  0.033  1.0
  O  O33  1  0.735  0.149  0.467  1.0
  O  O34  1  0.404  0.060  0.676  1.0
  O  O35  1  0.363  0.047  0.084  1.0
[/CIF]
.