The compound 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(1), two equivalent O(3), and two equivalent O(5) atoms. V(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form VO6 octahedra that share corners with two equivalent P(1)O4 tetrahedra and corners with four equivalent P(2)O4 tetrahedra. There are two inequivalent P sites. In the first P site, P(1) is bonded to two equivalent O(3) and two equivalent O(4) atoms to form PO4 tetrahedra that share corners with four equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 25-38°. In the second P site, P(2) is bonded to one O(1), one O(2), one O(5), 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 18-46°. There are six inequivalent O sites. In the first O site, O(6) is bonded in a bent 150 degrees geometry to one V(1) and one P(2) atom. In the second O site, O(1) is bonded in a 3-coordinate geometry to one Li(1), one V(1), and one P(2) atom. In the third O site, O(2) is bonded in a bent 150 degrees geometry to one V(1) and one P(2) atom. In the fourth O site, O(3) is bonded in a 3-coordinate geometry to one Li(1), 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(1) atom. In the sixth O site, O(5) is bonded in a 3-coordinate geometry to one Li(1), one V(1), and one P(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiV2(PO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.493
_cell_length_b   8.493
_cell_length_c   8.537
_cell_angle_alpha   60.509
_cell_angle_beta   60.509
_cell_angle_gamma   60.741
_symmetry_Int_Tables_number   1
_cell_volume   441.161
_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  0.000  0.500  0.000  1.0
  Li  Li1  1  0.500  0.000  0.500  1.0
  V  V2  1  0.863  0.363  0.853  1.0
  V  V3  1  0.637  0.137  0.647  1.0
  V  V4  1  0.363  0.863  0.353  1.0
  V  V5  1  0.137  0.637  0.147  1.0
  P  P6  1  0.040  0.960  0.750  1.0
  P  P7  1  0.457  0.253  0.036  1.0
  P  P8  1  0.253  0.457  0.536  1.0
  P  P9  1  0.543  0.747  0.964  1.0
  P  P10  1  0.747  0.543  0.464  1.0
  P  P11  1  0.960  0.040  0.250  1.0
  O  O12  1  0.265  0.418  0.054  1.0
  O  O13  1  0.582  0.735  0.446  1.0
  O  O14  1  0.187  0.485  0.382  1.0
  O  O15  1  0.060  0.769  0.918  1.0
  O  O16  1  0.128  0.008  0.298  1.0
  O  O17  1  0.911  0.554  0.269  1.0
  O  O18  1  0.418  0.265  0.554  1.0
  O  O19  1  0.554  0.911  0.769  1.0
  O  O20  1  0.735  0.582  0.946  1.0
  O  O21  1  0.485  0.187  0.882  1.0
  O  O22  1  0.376  0.686  0.017  1.0
  O  O23  1  0.446  0.089  0.231  1.0
  O  O24  1  0.089  0.446  0.731  1.0
  O  O25  1  0.624  0.314  0.983  1.0
  O  O26  1  0.769  0.060  0.418  1.0
  O  O27  1  0.314  0.624  0.483  1.0
  O  O28  1  0.872  0.992  0.702  1.0
  O  O29  1  0.231  0.940  0.582  1.0
  O  O30  1  0.008  0.128  0.798  1.0
  O  O31  1  0.515  0.813  0.118  1.0
  O  O32  1  0.940  0.231  0.082  1.0
  O  O33  1  0.686  0.376  0.517  1.0
  O  O34  1  0.992  0.872  0.202  1.0
  O  O35  1  0.813  0.515  0.618  1.0
[/CIF]
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The compound 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(1), two equivalent O(3), and two equivalent O(5) atoms. V(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form VO6 octahedra that share corners with two equivalent P(1)O4 tetrahedra and corners with four equivalent P(2)O4 tetrahedra. There are two inequivalent P sites. In the first P site, P(1) is bonded to two equivalent O(3) and two equivalent O(4) atoms to form PO4 tetrahedra that share corners with four equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 25-38°. In the second P site, P(2) is bonded to one O(1), one O(2), one O(5), 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 18-46°. There are six inequivalent O sites. In the first O site, O(6) is bonded in a bent 150 degrees geometry to one V(1) and one P(2) atom. In the second O site, O(1) is bonded in a 3-coordinate geometry to one Li(1), one V(1), and one P(2) atom. In the third O site, O(2) is bonded in a bent 150 degrees geometry to one V(1) and one P(2) atom. In the fourth O site, O(3) is bonded in a 3-coordinate geometry to one Li(1), 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(1) atom. In the sixth O site, O(5) is bonded in a 3-coordinate geometry to one Li(1), one V(1), and one P(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiV2(PO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.493
_cell_length_b   8.493
_cell_length_c   8.537
_cell_angle_alpha   60.509
_cell_angle_beta   60.509
_cell_angle_gamma   60.741
_symmetry_Int_Tables_number   1
_cell_volume   441.161
_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  0.000  0.500  0.000  1.0
  Li  Li1  1  0.500  0.000  0.500  1.0
  V  V2  1  0.863  0.363  0.853  1.0
  V  V3  1  0.637  0.137  0.647  1.0
  V  V4  1  0.363  0.863  0.353  1.0
  V  V5  1  0.137  0.637  0.147  1.0
  P  P6  1  0.040  0.960  0.750  1.0
  P  P7  1  0.457  0.253  0.036  1.0
  P  P8  1  0.253  0.457  0.536  1.0
  P  P9  1  0.543  0.747  0.964  1.0
  P  P10  1  0.747  0.543  0.464  1.0
  P  P11  1  0.960  0.040  0.250  1.0
  O  O12  1  0.265  0.418  0.054  1.0
  O  O13  1  0.582  0.735  0.446  1.0
  O  O14  1  0.187  0.485  0.382  1.0
  O  O15  1  0.060  0.769  0.918  1.0
  O  O16  1  0.128  0.008  0.298  1.0
  O  O17  1  0.911  0.554  0.269  1.0
  O  O18  1  0.418  0.265  0.554  1.0
  O  O19  1  0.554  0.911  0.769  1.0
  O  O20  1  0.735  0.582  0.946  1.0
  O  O21  1  0.485  0.187  0.882  1.0
  O  O22  1  0.376  0.686  0.017  1.0
  O  O23  1  0.446  0.089  0.231  1.0
  O  O24  1  0.089  0.446  0.731  1.0
  O  O25  1  0.624  0.314  0.983  1.0
  O  O26  1  0.769  0.060  0.418  1.0
  O  O27  1  0.314  0.624  0.483  1.0
  O  O28  1  0.872  0.992  0.702  1.0
  O  O29  1  0.231  0.940  0.582  1.0
  O  O30  1  0.008  0.128  0.798  1.0
  O  O31  1  0.515  0.813  0.118  1.0
  O  O32  1  0.940  0.231  0.082  1.0
  O  O33  1  0.686  0.376  0.517  1.0
  O  O34  1  0.992  0.872  0.202  1.0
  O  O35  1  0.813  0.515  0.618  1.0
[/CIF]
.