The compound described by LiV(PO3)3 crystallizes in the hexagonal P-6c2 space group. Li(1) is bonded to six equivalent O(2) atoms to form distorted LiO6 octahedra that share corners with six equivalent P(1)O4 tetrahedra and edges with three equivalent V(1)O6 octahedra. V(1) is bonded to six equivalent O(2) atoms to form VO6 octahedra that share corners with six equivalent P(1)O4 tetrahedra and edges with three equivalent Li(1)O6 octahedra. P(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form PO4 tetrahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent V(1)O6 octahedra, and corners with two equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 50-57°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to two equivalent P(1) atoms. 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. is represented by the CIF file [CIF]
data_LiV(PO3)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.497
_cell_length_b   9.743
_cell_length_c   6.497
_cell_angle_alpha   89.999
_cell_angle_beta   59.999
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   356.188
_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  0.667  0.500  0.667  1.0
  Li  Li1  1  0.666  0.000  0.667  1.0
  V  V2  1  0.333  0.500  0.333  1.0
  V  V3  1  0.333  1.000  0.333  1.0
  P  P4  1  0.726  0.750  0.021  1.0
  P  P5  1  0.726  0.250  0.253  1.0
  P  P6  1  0.253  0.250  0.021  1.0
  P  P7  1  0.021  0.750  0.253  1.0
  P  P8  1  0.253  0.750  0.726  1.0
  P  P9  1  0.021  0.250  0.726  1.0
  O  O10  1  0.982  0.250  0.232  1.0
  O  O11  1  0.786  0.750  0.232  1.0
  O  O12  1  0.982  0.750  0.786  1.0
  O  O13  1  0.786  0.250  0.982  1.0
  O  O14  1  0.232  0.250  0.786  1.0
  O  O15  1  0.232  0.750  0.982  1.0
  O  O16  1  0.606  0.883  0.027  1.0
  O  O17  1  0.606  0.617  0.027  1.0
  O  O18  1  0.606  0.383  0.367  1.0
  O  O19  1  0.606  0.117  0.367  1.0
  O  O20  1  0.367  0.117  0.027  1.0
  O  O21  1  0.367  0.383  0.027  1.0
  O  O22  1  0.027  0.883  0.367  1.0
  O  O23  1  0.027  0.617  0.367  1.0
  O  O24  1  0.367  0.617  0.606  1.0
  O  O25  1  0.367  0.883  0.606  1.0
  O  O26  1  0.027  0.383  0.606  1.0
  O  O27  1  0.027  0.117  0.606  1.0
[/CIF]
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The compound described by LiV(PO3)3 crystallizes in the hexagonal P-6c2 space group. Li(1) is bonded to six equivalent O(2) atoms to form distorted LiO6 octahedra that share corners with six equivalent P(1)O4 tetrahedra and edges with three equivalent V(1)O6 octahedra. V(1) is bonded to six equivalent O(2) atoms to form VO6 octahedra that share corners with six equivalent P(1)O4 tetrahedra and edges with three equivalent Li(1)O6 octahedra. P(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form PO4 tetrahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent V(1)O6 octahedra, and corners with two equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 50-57°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to two equivalent P(1) atoms. 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. is represented by the CIF file [CIF]
data_LiV(PO3)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.497
_cell_length_b   9.743
_cell_length_c   6.497
_cell_angle_alpha   89.999
_cell_angle_beta   59.999
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   356.188
_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  0.667  0.500  0.667  1.0
  Li  Li1  1  0.666  0.000  0.667  1.0
  V  V2  1  0.333  0.500  0.333  1.0
  V  V3  1  0.333  1.000  0.333  1.0
  P  P4  1  0.726  0.750  0.021  1.0
  P  P5  1  0.726  0.250  0.253  1.0
  P  P6  1  0.253  0.250  0.021  1.0
  P  P7  1  0.021  0.750  0.253  1.0
  P  P8  1  0.253  0.750  0.726  1.0
  P  P9  1  0.021  0.250  0.726  1.0
  O  O10  1  0.982  0.250  0.232  1.0
  O  O11  1  0.786  0.750  0.232  1.0
  O  O12  1  0.982  0.750  0.786  1.0
  O  O13  1  0.786  0.250  0.982  1.0
  O  O14  1  0.232  0.250  0.786  1.0
  O  O15  1  0.232  0.750  0.982  1.0
  O  O16  1  0.606  0.883  0.027  1.0
  O  O17  1  0.606  0.617  0.027  1.0
  O  O18  1  0.606  0.383  0.367  1.0
  O  O19  1  0.606  0.117  0.367  1.0
  O  O20  1  0.367  0.117  0.027  1.0
  O  O21  1  0.367  0.383  0.027  1.0
  O  O22  1  0.027  0.883  0.367  1.0
  O  O23  1  0.027  0.617  0.367  1.0
  O  O24  1  0.367  0.617  0.606  1.0
  O  O25  1  0.367  0.883  0.606  1.0
  O  O26  1  0.027  0.383  0.606  1.0
  O  O27  1  0.027  0.117  0.606  1.0
[/CIF]
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