The crystal structure described by LiVOPO4 crystallizes in the monoclinic C2/c space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form distorted LiO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with two equivalent V(1)O6 octahedra, corners with four equivalent P(1)O4 tetrahedra, and faces with two equivalent V(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 55-72°. In the second Li site, Li(2) is bonded to two equivalent O(3), two equivalent O(4), and two equivalent O(5) atoms to form distorted LiO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent V(2)O6 octahedra, corners with four equivalent P(1)O4 tetrahedra, and faces with two equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 57-72°. There are two inequivalent V sites. In the first V site, V(1) is bonded to two equivalent O(3), two equivalent O(4), and two equivalent O(5) atoms to form VO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent V(2)O6 octahedra, corners with four equivalent P(1)O4 tetrahedra, and faces with two equivalent Li(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 36-55°. In the second V site, V(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form VO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with two equivalent V(1)O6 octahedra, corners with four equivalent P(1)O4 tetrahedra, and faces with two equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 36-57°. P(1) is bonded to one O(1), one O(2), one O(4), and one O(5) atom to form PO4 tetrahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Li(2)O6 octahedra, corners with two equivalent V(1)O6 octahedra, and corners with two equivalent V(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 35-49°. There are five inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Li(1), one V(2), and one P(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Li(1), one V(2), and one P(1) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), one V(1), and one V(2) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Li(2), one V(1), and one P(1) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Li(2), one V(1), and one P(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiVPO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.283
_cell_length_b   10.266
_cell_length_c   7.367
_cell_angle_alpha   71.549
_cell_angle_beta   68.993
_cell_angle_gamma   75.094
_symmetry_Int_Tables_number   1
_cell_volume   349.134
_cell_formula_units_Z   4
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  0.250  0.750  1.0
  Li  Li1  1  0.500  0.250  0.250  1.0
  Li  Li2  1  0.500  0.750  0.750  1.0
  Li  Li3  1  1.000  0.750  0.250  1.0
  V  V4  1  0.478  0.000  0.500  1.0
  V  V5  1  1.000  0.250  0.750  1.0
  V  V6  1  0.522  0.500  1.000  1.0
  V  V7  1  0.500  0.750  0.250  1.0
  P  P8  1  0.109  0.061  0.190  1.0
  P  P9  1  0.139  0.561  0.690  1.0
  P  P10  1  0.891  0.439  0.310  1.0
  P  P11  1  0.861  0.938  0.810  1.0
  O  O12  1  0.839  0.340  0.523  1.0
  O  O13  1  0.793  0.094  0.812  1.0
  O  O14  1  0.321  0.161  0.593  1.0
  O  O15  1  0.796  0.087  0.300  1.0
  O  O16  1  0.282  0.097  0.293  1.0
  O  O17  1  0.679  0.339  0.907  1.0
  O  O18  1  0.207  0.406  0.688  1.0
  O  O19  1  0.161  0.160  0.977  1.0
  O  O20  1  0.317  0.587  0.800  1.0
  O  O21  1  0.828  0.597  0.793  1.0
  O  O22  1  0.718  0.403  0.207  1.0
  O  O23  1  0.204  0.413  0.200  1.0
  O  O24  1  0.798  0.840  0.023  1.0
  O  O25  1  0.800  0.594  0.312  1.0
  O  O26  1  0.425  0.661  0.093  1.0
  O  O27  1  0.172  0.903  0.707  1.0
  O  O28  1  0.683  0.913  0.700  1.0
  O  O29  1  0.575  0.839  0.407  1.0
  O  O30  1  0.200  0.906  0.188  1.0
  O  O31  1  0.202  0.660  0.477  1.0
[/CIF]
.
The crystal structure described by LiVOPO4 crystallizes in the monoclinic C2/c space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form distorted LiO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with two equivalent V(1)O6 octahedra, corners with four equivalent P(1)O4 tetrahedra, and faces with two equivalent V(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 55-72°. In the second Li site, Li(2) is bonded to two equivalent O(3), two equivalent O(4), and two equivalent O(5) atoms to form distorted LiO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent V(2)O6 octahedra, corners with four equivalent P(1)O4 tetrahedra, and faces with two equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 57-72°. There are two inequivalent V sites. In the first V site, V(1) is bonded to two equivalent O(3), two equivalent O(4), and two equivalent O(5) atoms to form VO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent V(2)O6 octahedra, corners with four equivalent P(1)O4 tetrahedra, and faces with two equivalent Li(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 36-55°. In the second V site, V(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form VO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with two equivalent V(1)O6 octahedra, corners with four equivalent P(1)O4 tetrahedra, and faces with two equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 36-57°. P(1) is bonded to one O(1), one O(2), one O(4), and one O(5) atom to form PO4 tetrahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Li(2)O6 octahedra, corners with two equivalent V(1)O6 octahedra, and corners with two equivalent V(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 35-49°. There are five inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Li(1), one V(2), and one P(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Li(1), one V(2), and one P(1) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), one V(1), and one V(2) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Li(2), one V(1), and one P(1) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Li(2), one V(1), and one P(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiVPO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.283
_cell_length_b   10.266
_cell_length_c   7.367
_cell_angle_alpha   71.549
_cell_angle_beta   68.993
_cell_angle_gamma   75.094
_symmetry_Int_Tables_number   1
_cell_volume   349.134
_cell_formula_units_Z   4
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  0.250  0.750  1.0
  Li  Li1  1  0.500  0.250  0.250  1.0
  Li  Li2  1  0.500  0.750  0.750  1.0
  Li  Li3  1  1.000  0.750  0.250  1.0
  V  V4  1  0.478  0.000  0.500  1.0
  V  V5  1  1.000  0.250  0.750  1.0
  V  V6  1  0.522  0.500  1.000  1.0
  V  V7  1  0.500  0.750  0.250  1.0
  P  P8  1  0.109  0.061  0.190  1.0
  P  P9  1  0.139  0.561  0.690  1.0
  P  P10  1  0.891  0.439  0.310  1.0
  P  P11  1  0.861  0.938  0.810  1.0
  O  O12  1  0.839  0.340  0.523  1.0
  O  O13  1  0.793  0.094  0.812  1.0
  O  O14  1  0.321  0.161  0.593  1.0
  O  O15  1  0.796  0.087  0.300  1.0
  O  O16  1  0.282  0.097  0.293  1.0
  O  O17  1  0.679  0.339  0.907  1.0
  O  O18  1  0.207  0.406  0.688  1.0
  O  O19  1  0.161  0.160  0.977  1.0
  O  O20  1  0.317  0.587  0.800  1.0
  O  O21  1  0.828  0.597  0.793  1.0
  O  O22  1  0.718  0.403  0.207  1.0
  O  O23  1  0.204  0.413  0.200  1.0
  O  O24  1  0.798  0.840  0.023  1.0
  O  O25  1  0.800  0.594  0.312  1.0
  O  O26  1  0.425  0.661  0.093  1.0
  O  O27  1  0.172  0.903  0.707  1.0
  O  O28  1  0.683  0.913  0.700  1.0
  O  O29  1  0.575  0.839  0.407  1.0
  O  O30  1  0.200  0.906  0.188  1.0
  O  O31  1  0.202  0.660  0.477  1.0
[/CIF]
.