The crystal structure described by LiVPO4 is Ilmenite-derived structured and crystallizes in the orthorhombic Imma space group. Li(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form LiO6 octahedra that share corners with six equivalent P(1)O4 tetrahedra, edges with two equivalent Li(1)O6 octahedra, and edges with four equivalent V(1)O6 octahedra. V(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form VO6 octahedra that share corners with six equivalent P(1)O4 tetrahedra, edges with two equivalent V(1)O6 octahedra, and edges with four 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 six equivalent Li(1)O6 octahedra and corners with six equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 49-52°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), two equivalent V(1), and one P(1) atom. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li(1), one V(1), and one P(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiVPO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.741
_cell_length_b   5.772
_cell_length_c   5.772
_cell_angle_alpha   60.415
_cell_angle_beta   60.188
_cell_angle_gamma   60.188
_symmetry_Int_Tables_number   1
_cell_volume   136.062
_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  0.500  0.500  0.000  1.0
  Li  Li1  1  1.000  0.500  0.000  1.0
  O  O2  1  0.736  0.235  0.735  1.0
  O  O3  1  0.706  0.765  0.265  1.0
  O  O4  1  0.294  0.235  0.735  1.0
  O  O5  1  0.264  0.765  0.265  1.0
  O  O6  1  0.263  0.209  0.265  1.0
  O  O7  1  0.263  0.765  0.709  1.0
  O  O8  1  0.737  0.791  0.735  1.0
  O  O9  1  0.737  0.235  0.291  1.0
  P  P10  1  0.370  0.880  0.380  1.0
  P  P11  1  0.630  0.120  0.620  1.0
  V  V12  1  0.000  0.000  1.000  1.0
  V  V13  1  1.000  0.500  0.500  1.0
[/CIF]
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The crystal structure described by LiVPO4 is Ilmenite-derived structured and crystallizes in the orthorhombic Imma space group. Li(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form LiO6 octahedra that share corners with six equivalent P(1)O4 tetrahedra, edges with two equivalent Li(1)O6 octahedra, and edges with four equivalent V(1)O6 octahedra. V(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form VO6 octahedra that share corners with six equivalent P(1)O4 tetrahedra, edges with two equivalent V(1)O6 octahedra, and edges with four 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 six equivalent Li(1)O6 octahedra and corners with six equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 49-52°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), two equivalent V(1), and one P(1) atom. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li(1), one V(1), and one P(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiVPO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.741
_cell_length_b   5.772
_cell_length_c   5.772
_cell_angle_alpha   60.415
_cell_angle_beta   60.188
_cell_angle_gamma   60.188
_symmetry_Int_Tables_number   1
_cell_volume   136.062
_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  0.500  0.500  0.000  1.0
  Li  Li1  1  1.000  0.500  0.000  1.0
  O  O2  1  0.736  0.235  0.735  1.0
  O  O3  1  0.706  0.765  0.265  1.0
  O  O4  1  0.294  0.235  0.735  1.0
  O  O5  1  0.264  0.765  0.265  1.0
  O  O6  1  0.263  0.209  0.265  1.0
  O  O7  1  0.263  0.765  0.709  1.0
  O  O8  1  0.737  0.791  0.735  1.0
  O  O9  1  0.737  0.235  0.291  1.0
  P  P10  1  0.370  0.880  0.380  1.0
  P  P11  1  0.630  0.120  0.620  1.0
  V  V12  1  0.000  0.000  1.000  1.0
  V  V13  1  1.000  0.500  0.500  1.0
[/CIF]
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