The material described by LiVPO4 crystallizes in the orthorhombic Cmcm space group. Li(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form distorted LiO4 tetrahedra that share corners with six equivalent V(1)O6 octahedra, corners with two equivalent P(1)O4 tetrahedra, and  an edgeedge with one P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 72-77°. V(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form VO6 octahedra that share corners with six equivalent Li(1)O4 tetrahedra, corners with six equivalent P(1)O4 tetrahedra, and edges with two equivalent V(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 six equivalent V(1)O6 octahedra, corners with two equivalent Li(1)O4 tetrahedra, and  an edgeedge with one Li(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 48-51°. There are two 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 to one Li(1), two equivalent V(1), and one P(1) atom to form a mixture of distorted edge and corner-sharing OLiV2P tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiVPO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.083
_cell_length_b   5.084
_cell_length_c   6.227
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   113.267
_symmetry_Int_Tables_number   1
_cell_volume   147.834
_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  0.849  0.681  0.250  1.0
  Li  Li1  1  0.181  0.348  0.750  1.0
  O  O2  1  0.262  0.266  0.046  1.0
  O  O3  1  0.262  0.266  0.454  1.0
  O  O4  1  0.766  0.762  0.546  1.0
  O  O5  1  0.766  0.762  0.954  1.0
  O  O6  1  0.823  0.258  0.250  1.0
  O  O7  1  0.269  0.704  0.250  1.0
  O  O8  1  0.758  0.324  0.750  1.0
  O  O9  1  0.205  0.769  0.750  1.0
  P  P10  1  0.161  0.367  0.250  1.0
  P  P11  1  0.867  0.661  0.750  1.0
  V  V12  1  0.514  0.014  0.000  1.0
  V  V13  1  0.514  0.014  0.500  1.0
[/CIF]
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The material described by LiVPO4 crystallizes in the orthorhombic Cmcm space group. Li(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form distorted LiO4 tetrahedra that share corners with six equivalent V(1)O6 octahedra, corners with two equivalent P(1)O4 tetrahedra, and  an edgeedge with one P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 72-77°. V(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form VO6 octahedra that share corners with six equivalent Li(1)O4 tetrahedra, corners with six equivalent P(1)O4 tetrahedra, and edges with two equivalent V(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 six equivalent V(1)O6 octahedra, corners with two equivalent Li(1)O4 tetrahedra, and  an edgeedge with one Li(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 48-51°. There are two 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 to one Li(1), two equivalent V(1), and one P(1) atom to form a mixture of distorted edge and corner-sharing OLiV2P tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiVPO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.083
_cell_length_b   5.084
_cell_length_c   6.227
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   113.267
_symmetry_Int_Tables_number   1
_cell_volume   147.834
_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  0.849  0.681  0.250  1.0
  Li  Li1  1  0.181  0.348  0.750  1.0
  O  O2  1  0.262  0.266  0.046  1.0
  O  O3  1  0.262  0.266  0.454  1.0
  O  O4  1  0.766  0.762  0.546  1.0
  O  O5  1  0.766  0.762  0.954  1.0
  O  O6  1  0.823  0.258  0.250  1.0
  O  O7  1  0.269  0.704  0.250  1.0
  O  O8  1  0.758  0.324  0.750  1.0
  O  O9  1  0.205  0.769  0.750  1.0
  P  P10  1  0.161  0.367  0.250  1.0
  P  P11  1  0.867  0.661  0.750  1.0
  V  V12  1  0.514  0.014  0.000  1.0
  V  V13  1  0.514  0.014  0.500  1.0
[/CIF]
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