The crystal structure described by LiV2(PO4)3 crystallizes in the monoclinic P2/c space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 6-coordinate geometry to two equivalent O(6), two equivalent O(7), and two equivalent O(8) atoms. In the second Li site, Li(2) is bonded in a 6-coordinate geometry to two equivalent O(10), two equivalent O(4), and two equivalent O(5) atoms. There are two inequivalent V sites. In the first V site, V(1) is bonded to one O(1), one O(10), one O(11), one O(4), one O(5), and one O(9) atom to form VO6 octahedra that share  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra, and corners with three equivalent P(1)O4 tetrahedra. In the second V site, V(2) is bonded to one O(12), one O(2), one O(3), one O(6), one O(7), and one O(8) atom to form VO6 octahedra that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra, and corners with three equivalent P(3)O4 tetrahedra. There are four inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(10), one O(6), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one V(2)O6 octahedra and corners with three equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 24-42°. In the second P site, P(2) is bonded to two equivalent O(12) and two equivalent O(4) atoms to form PO4 tetrahedra that share corners with two equivalent V(1)O6 octahedra and corners with two equivalent V(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 25-44°. In the third P site, P(3) is bonded to one O(2), one O(3), one O(5), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one V(1)O6 octahedra and corners with three equivalent V(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 19-43°. In the fourth P site, P(4) is bonded to two equivalent O(11) and two equivalent O(7) atoms to form PO4 tetrahedra that share corners with two equivalent V(1)O6 octahedra and corners with two equivalent V(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 25-43°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one V(1) and one P(1) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one V(2) and one P(3) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one V(2) and one P(3) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Li(2), one V(1), and one P(2) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Li(2), one V(1), and one P(3) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Li(1), one V(2), and one P(1) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Li(1), one V(2), and one P(4) atom. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to one Li(1), one V(2), and one P(3) atom. In the ninth O site, O(9) is bonded in a bent 150 degrees geometry to one V(1) and one P(1) atom. In the tenth O site, O(10) is bonded in a 3-coordinate geometry to one Li(2), one V(1), and one P(1) atom. In the eleventh O site, O(11) is bonded in a bent 150 degrees geometry to one V(1) and one P(4) atom. In the twelfth O site, O(12) is bonded in a bent 150 degrees geometry to one V(2) and one P(2) atom. is represented by the CIF card [CIF]
data_LiV2(PO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.519
_cell_length_b   8.531
_cell_length_c   8.531
_cell_angle_alpha   60.424
_cell_angle_beta   60.476
_cell_angle_gamma   60.476
_symmetry_Int_Tables_number   1
_cell_volume   442.958
_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  0.000  0.000  1.0
  Li  Li1  1  0.500  0.500  0.500  1.0
  O  O2  1  0.010  0.804  0.623  1.0
  O  O3  1  0.510  0.123  0.304  1.0
  O  O4  1  0.374  0.001  0.196  1.0
  O  O5  1  0.415  0.557  0.766  1.0
  O  O6  1  0.442  0.232  0.584  1.0
  O  O7  1  0.558  0.768  0.416  1.0
  O  O8  1  0.268  0.058  0.918  1.0
  O  O9  1  0.874  0.696  0.501  1.0
  O  O10  1  0.732  0.942  0.082  1.0
  O  O11  1  0.626  0.999  0.804  1.0
  O  O12  1  0.490  0.877  0.696  1.0
  O  O13  1  0.058  0.916  0.268  1.0
  O  O14  1  0.915  0.266  0.057  1.0
  O  O15  1  0.990  0.196  0.377  1.0
  O  O16  1  0.309  0.503  0.122  1.0
  O  O17  1  0.126  0.304  0.499  1.0
  O  O18  1  0.232  0.582  0.442  1.0
  O  O19  1  0.191  0.378  0.997  1.0
  O  O20  1  0.809  0.622  0.003  1.0
  O  O21  1  0.085  0.734  0.943  1.0
  O  O22  1  0.691  0.497  0.878  1.0
  O  O23  1  0.768  0.418  0.558  1.0
  O  O24  1  0.585  0.443  0.234  1.0
  O  O25  1  0.942  0.084  0.732  1.0
  P  P26  1  0.958  0.251  0.540  1.0
  P  P27  1  0.458  0.040  0.751  1.0
  P  P28  1  0.750  0.459  0.041  1.0
  P  P29  1  0.542  0.960  0.249  1.0
  P  P30  1  0.042  0.749  0.460  1.0
  P  P31  1  0.250  0.541  0.959  1.0
  V  V32  1  0.639  0.642  0.642  1.0
  V  V33  1  0.861  0.858  0.858  1.0
  V  V34  1  0.361  0.358  0.358  1.0
  V  V35  1  0.139  0.142  0.142  1.0
[/CIF]
.
The crystal structure described by LiV2(PO4)3 crystallizes in the monoclinic P2/c space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 6-coordinate geometry to two equivalent O(6), two equivalent O(7), and two equivalent O(8) atoms. In the second Li site, Li(2) is bonded in a 6-coordinate geometry to two equivalent O(10), two equivalent O(4), and two equivalent O(5) atoms. There are two inequivalent V sites. In the first V site, V(1) is bonded to one O(1), one O(10), one O(11), one O(4), one O(5), and one O(9) atom to form VO6 octahedra that share  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra, and corners with three equivalent P(1)O4 tetrahedra. In the second V site, V(2) is bonded to one O(12), one O(2), one O(3), one O(6), one O(7), and one O(8) atom to form VO6 octahedra that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra, and corners with three equivalent P(3)O4 tetrahedra. There are four inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(10), one O(6), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one V(2)O6 octahedra and corners with three equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 24-42°. In the second P site, P(2) is bonded to two equivalent O(12) and two equivalent O(4) atoms to form PO4 tetrahedra that share corners with two equivalent V(1)O6 octahedra and corners with two equivalent V(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 25-44°. In the third P site, P(3) is bonded to one O(2), one O(3), one O(5), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one V(1)O6 octahedra and corners with three equivalent V(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 19-43°. In the fourth P site, P(4) is bonded to two equivalent O(11) and two equivalent O(7) atoms to form PO4 tetrahedra that share corners with two equivalent V(1)O6 octahedra and corners with two equivalent V(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 25-43°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one V(1) and one P(1) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one V(2) and one P(3) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one V(2) and one P(3) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Li(2), one V(1), and one P(2) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Li(2), one V(1), and one P(3) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Li(1), one V(2), and one P(1) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Li(1), one V(2), and one P(4) atom. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to one Li(1), one V(2), and one P(3) atom. In the ninth O site, O(9) is bonded in a bent 150 degrees geometry to one V(1) and one P(1) atom. In the tenth O site, O(10) is bonded in a 3-coordinate geometry to one Li(2), one V(1), and one P(1) atom. In the eleventh O site, O(11) is bonded in a bent 150 degrees geometry to one V(1) and one P(4) atom. In the twelfth O site, O(12) is bonded in a bent 150 degrees geometry to one V(2) and one P(2) atom. is represented by the CIF card [CIF]
data_LiV2(PO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.519
_cell_length_b   8.531
_cell_length_c   8.531
_cell_angle_alpha   60.424
_cell_angle_beta   60.476
_cell_angle_gamma   60.476
_symmetry_Int_Tables_number   1
_cell_volume   442.958
_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  0.000  0.000  1.0
  Li  Li1  1  0.500  0.500  0.500  1.0
  O  O2  1  0.010  0.804  0.623  1.0
  O  O3  1  0.510  0.123  0.304  1.0
  O  O4  1  0.374  0.001  0.196  1.0
  O  O5  1  0.415  0.557  0.766  1.0
  O  O6  1  0.442  0.232  0.584  1.0
  O  O7  1  0.558  0.768  0.416  1.0
  O  O8  1  0.268  0.058  0.918  1.0
  O  O9  1  0.874  0.696  0.501  1.0
  O  O10  1  0.732  0.942  0.082  1.0
  O  O11  1  0.626  0.999  0.804  1.0
  O  O12  1  0.490  0.877  0.696  1.0
  O  O13  1  0.058  0.916  0.268  1.0
  O  O14  1  0.915  0.266  0.057  1.0
  O  O15  1  0.990  0.196  0.377  1.0
  O  O16  1  0.309  0.503  0.122  1.0
  O  O17  1  0.126  0.304  0.499  1.0
  O  O18  1  0.232  0.582  0.442  1.0
  O  O19  1  0.191  0.378  0.997  1.0
  O  O20  1  0.809  0.622  0.003  1.0
  O  O21  1  0.085  0.734  0.943  1.0
  O  O22  1  0.691  0.497  0.878  1.0
  O  O23  1  0.768  0.418  0.558  1.0
  O  O24  1  0.585  0.443  0.234  1.0
  O  O25  1  0.942  0.084  0.732  1.0
  P  P26  1  0.958  0.251  0.540  1.0
  P  P27  1  0.458  0.040  0.751  1.0
  P  P28  1  0.750  0.459  0.041  1.0
  P  P29  1  0.542  0.960  0.249  1.0
  P  P30  1  0.042  0.749  0.460  1.0
  P  P31  1  0.250  0.541  0.959  1.0
  V  V32  1  0.639  0.642  0.642  1.0
  V  V33  1  0.861  0.858  0.858  1.0
  V  V34  1  0.361  0.358  0.358  1.0
  V  V35  1  0.139  0.142  0.142  1.0
[/CIF]
.