The material structure described by LiV(PO4)2 crystallizes in the monoclinic C2/m space group. Li(1) is bonded to two equivalent O(1) and four equivalent O(3) atoms to form distorted LiO6 octahedra that share corners with six equivalent P(1)O4 tetrahedra and edges with two equivalent V(1)O6 octahedra. V(1) is bonded to two equivalent O(2) and four equivalent O(3) atoms to form VO6 octahedra that share corners with six equivalent P(1)O4 tetrahedra and edges with two equivalent Li(1)O6 octahedra. P(1) is bonded to one O(1), one O(2), and two equivalent O(3) atoms to form PO4 tetrahedra that share corners with three equivalent Li(1)O6 octahedra and corners with three equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 38-64°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one Li(1) and one P(1) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one V(1) and one P(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Li(1), one V(1), and one P(1) atom. is represented by the CIF file [CIF]
data_LiV(PO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.742
_cell_length_b   4.742
_cell_length_c   6.681
_cell_angle_alpha   87.060
_cell_angle_beta   87.060
_cell_angle_gamma   67.106
_symmetry_Int_Tables_number   1
_cell_volume   138.139
_cell_formula_units_Z   1
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  0.000  1.0
  V  V1  1  0.500  0.500  0.500  1.0
  P  P2  1  0.156  0.156  0.264  1.0
  P  P3  1  0.844  0.844  0.736  1.0
  O  O4  1  0.749  0.749  0.936  1.0
  O  O5  1  0.726  0.726  0.556  1.0
  O  O6  1  0.280  0.798  0.298  1.0
  O  O7  1  0.798  0.280  0.298  1.0
  O  O8  1  0.202  0.720  0.702  1.0
  O  O9  1  0.720  0.202  0.702  1.0
  O  O10  1  0.274  0.274  0.444  1.0
  O  O11  1  0.251  0.251  0.064  1.0
[/CIF]
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The material structure described by LiV(PO4)2 crystallizes in the monoclinic C2/m space group. Li(1) is bonded to two equivalent O(1) and four equivalent O(3) atoms to form distorted LiO6 octahedra that share corners with six equivalent P(1)O4 tetrahedra and edges with two equivalent V(1)O6 octahedra. V(1) is bonded to two equivalent O(2) and four equivalent O(3) atoms to form VO6 octahedra that share corners with six equivalent P(1)O4 tetrahedra and edges with two equivalent Li(1)O6 octahedra. P(1) is bonded to one O(1), one O(2), and two equivalent O(3) atoms to form PO4 tetrahedra that share corners with three equivalent Li(1)O6 octahedra and corners with three equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 38-64°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one Li(1) and one P(1) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one V(1) and one P(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Li(1), one V(1), and one P(1) atom. is represented by the CIF file [CIF]
data_LiV(PO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.742
_cell_length_b   4.742
_cell_length_c   6.681
_cell_angle_alpha   87.060
_cell_angle_beta   87.060
_cell_angle_gamma   67.106
_symmetry_Int_Tables_number   1
_cell_volume   138.139
_cell_formula_units_Z   1
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  0.000  1.0
  V  V1  1  0.500  0.500  0.500  1.0
  P  P2  1  0.156  0.156  0.264  1.0
  P  P3  1  0.844  0.844  0.736  1.0
  O  O4  1  0.749  0.749  0.936  1.0
  O  O5  1  0.726  0.726  0.556  1.0
  O  O6  1  0.280  0.798  0.298  1.0
  O  O7  1  0.798  0.280  0.298  1.0
  O  O8  1  0.202  0.720  0.702  1.0
  O  O9  1  0.720  0.202  0.702  1.0
  O  O10  1  0.274  0.274  0.444  1.0
  O  O11  1  0.251  0.251  0.064  1.0
[/CIF]
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