The material described by LiV(PO3)3 crystallizes in the triclinic P-1 space group. Li(1) is bonded in a distorted trigonal non-coplanar geometry to one O(1), one O(2), one O(8), and two equivalent O(4) atoms. V(1) is bonded to one O(1), one O(2), one O(4), one O(9), and two equivalent O(3) atoms to form VO6 octahedra that share  a cornercorner with one P(3)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra, and  an edgeedge with one V(1)O6 octahedra. There are three inequivalent P sites. In the first P site, P(1) 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 two equivalent V(1)O6 octahedra,  a cornercorner with one P(2)O4 tetrahedra, and  a cornercorner with one P(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 53-57°. In the second P site, P(2) is bonded to one O(3), one O(5), one O(7), and one O(9) atom to form PO4 tetrahedra that share corners with three equivalent V(1)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra, and  a cornercorner with one P(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 19-58°. In the third P site, P(3) is bonded to one O(4), one O(6), one O(7), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one V(1)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra, and  a cornercorner with one P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles are 49°. There are nine inequivalent O sites. In the first O site, O(1) is bonded in a distorted 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 V(1), and one P(1) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to two equivalent V(1) and one P(2) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to two equivalent Li(1), one V(1), and one P(3) atom. In the fifth O site, O(5) is bonded in a bent 120 degrees geometry to one P(1) and one P(2) atom. In the sixth O site, O(6) is bonded in a distorted bent 120 degrees geometry to one P(1) and one P(3) atom. In the seventh O site, O(7) is bonded in a bent 150 degrees geometry to one P(2) and one P(3) atom. In the eighth O site, O(8) is bonded in a bent 150 degrees geometry to one Li(1) and one P(3) atom. In the ninth O site, O(9) is bonded in a distorted bent 150 degrees geometry to one V(1) and one P(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiV(PO3)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.686
_cell_length_b   6.815
_cell_length_c   7.479
_cell_angle_alpha   79.542
_cell_angle_beta   86.954
_cell_angle_gamma   89.003
_symmetry_Int_Tables_number   1
_cell_volume   334.630
_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  0.149  0.567  0.202  1.0
  Li  Li1  1  0.851  0.433  0.798  1.0
  V  V2  1  0.159  0.078  0.142  1.0
  V  V3  1  0.841  0.922  0.858  1.0
  P  P4  1  0.152  0.212  0.554  1.0
  P  P5  1  0.327  0.872  0.780  1.0
  P  P6  1  0.360  0.425  0.804  1.0
  P  P7  1  0.640  0.575  0.196  1.0
  P  P8  1  0.673  0.128  0.220  1.0
  P  P9  1  0.848  0.788  0.446  1.0
  O  O10  1  0.038  0.791  0.327  1.0
  O  O11  1  0.139  0.274  0.351  1.0
  O  O12  1  0.161  0.895  0.923  1.0
  O  O13  1  0.193  0.352  0.944  1.0
  O  O14  1  0.255  0.994  0.587  1.0
  O  O15  1  0.320  0.348  0.615  1.0
  O  O16  1  0.318  0.658  0.727  1.0
  O  O17  1  0.427  0.613  0.154  1.0
  O  O18  1  0.468  0.065  0.189  1.0
  O  O19  1  0.532  0.935  0.811  1.0
  O  O20  1  0.573  0.387  0.846  1.0
  O  O21  1  0.682  0.342  0.273  1.0
  O  O22  1  0.680  0.652  0.385  1.0
  O  O23  1  0.745  0.006  0.413  1.0
  O  O24  1  0.807  0.648  0.056  1.0
  O  O25  1  0.839  0.105  0.077  1.0
  O  O26  1  0.861  0.726  0.649  1.0
  O  O27  1  0.962  0.209  0.673  1.0
[/CIF]
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The material described by LiV(PO3)3 crystallizes in the triclinic P-1 space group. Li(1) is bonded in a distorted trigonal non-coplanar geometry to one O(1), one O(2), one O(8), and two equivalent O(4) atoms. V(1) is bonded to one O(1), one O(2), one O(4), one O(9), and two equivalent O(3) atoms to form VO6 octahedra that share  a cornercorner with one P(3)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra, and  an edgeedge with one V(1)O6 octahedra. There are three inequivalent P sites. In the first P site, P(1) 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 two equivalent V(1)O6 octahedra,  a cornercorner with one P(2)O4 tetrahedra, and  a cornercorner with one P(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 53-57°. In the second P site, P(2) is bonded to one O(3), one O(5), one O(7), and one O(9) atom to form PO4 tetrahedra that share corners with three equivalent V(1)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra, and  a cornercorner with one P(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 19-58°. In the third P site, P(3) is bonded to one O(4), one O(6), one O(7), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one V(1)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra, and  a cornercorner with one P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles are 49°. There are nine inequivalent O sites. In the first O site, O(1) is bonded in a distorted 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 V(1), and one P(1) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to two equivalent V(1) and one P(2) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to two equivalent Li(1), one V(1), and one P(3) atom. In the fifth O site, O(5) is bonded in a bent 120 degrees geometry to one P(1) and one P(2) atom. In the sixth O site, O(6) is bonded in a distorted bent 120 degrees geometry to one P(1) and one P(3) atom. In the seventh O site, O(7) is bonded in a bent 150 degrees geometry to one P(2) and one P(3) atom. In the eighth O site, O(8) is bonded in a bent 150 degrees geometry to one Li(1) and one P(3) atom. In the ninth O site, O(9) is bonded in a distorted bent 150 degrees geometry to one V(1) and one P(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiV(PO3)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.686
_cell_length_b   6.815
_cell_length_c   7.479
_cell_angle_alpha   79.542
_cell_angle_beta   86.954
_cell_angle_gamma   89.003
_symmetry_Int_Tables_number   1
_cell_volume   334.630
_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  0.149  0.567  0.202  1.0
  Li  Li1  1  0.851  0.433  0.798  1.0
  V  V2  1  0.159  0.078  0.142  1.0
  V  V3  1  0.841  0.922  0.858  1.0
  P  P4  1  0.152  0.212  0.554  1.0
  P  P5  1  0.327  0.872  0.780  1.0
  P  P6  1  0.360  0.425  0.804  1.0
  P  P7  1  0.640  0.575  0.196  1.0
  P  P8  1  0.673  0.128  0.220  1.0
  P  P9  1  0.848  0.788  0.446  1.0
  O  O10  1  0.038  0.791  0.327  1.0
  O  O11  1  0.139  0.274  0.351  1.0
  O  O12  1  0.161  0.895  0.923  1.0
  O  O13  1  0.193  0.352  0.944  1.0
  O  O14  1  0.255  0.994  0.587  1.0
  O  O15  1  0.320  0.348  0.615  1.0
  O  O16  1  0.318  0.658  0.727  1.0
  O  O17  1  0.427  0.613  0.154  1.0
  O  O18  1  0.468  0.065  0.189  1.0
  O  O19  1  0.532  0.935  0.811  1.0
  O  O20  1  0.573  0.387  0.846  1.0
  O  O21  1  0.682  0.342  0.273  1.0
  O  O22  1  0.680  0.652  0.385  1.0
  O  O23  1  0.745  0.006  0.413  1.0
  O  O24  1  0.807  0.648  0.056  1.0
  O  O25  1  0.839  0.105  0.077  1.0
  O  O26  1  0.861  0.726  0.649  1.0
  O  O27  1  0.962  0.209  0.673  1.0
[/CIF]
.