The material structure described by LiVP2O7 crystallizes in the monoclinic C2 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a distorted rectangular see-saw-like geometry to one O(4), one O(5), one O(8), and one O(9) atom. In the second Li site, Li(2) is bonded in a distorted rectangular see-saw-like geometry to one O(10), one O(11), one O(6), and one O(7) atom. There are two inequivalent V sites. In the first V site, V(1) is bonded to one O(11), one O(14), one O(15), one O(6), one O(7), and one O(8) atom to form VO6 octahedra that share  a cornercorner with one P(1)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra, and corners with three equivalent P(4)O4 tetrahedra. In the second V site, V(2) is bonded to one O(10), one O(12), one O(13), one O(4), one O(5), and one O(9) atom to form VO6 octahedra that share  a cornercorner with one P(3)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, and corners with three equivalent P(2)O4 tetrahedra. There are four inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(12), one O(4), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one V(1)O6 octahedra, corners with two equivalent V(2)O6 octahedra, and  a cornercorner with one P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 24-53°. In the second P site, P(2) is bonded to one O(13), one O(2), one O(5), and one O(9) atom to form PO4 tetrahedra that share corners with three equivalent V(2)O6 octahedra and  a cornercorner with one P(4)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 24-52°. In the third P site, P(3) is bonded to one O(10), one O(14), one O(3), and one O(6) atom to form PO4 tetrahedra that share  a cornercorner with one V(2)O6 octahedra, corners with two equivalent V(1)O6 octahedra, and  a cornercorner with one P(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 24-52°. In the fourth P site, P(4) is bonded to one O(11), one O(15), one O(2), and one O(7) atom to form PO4 tetrahedra that share corners with three equivalent V(1)O6 octahedra and  a cornercorner with one P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 24-53°. There are fifteen 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 bent 150 degrees geometry to one P(2) and one P(4) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to two equivalent P(3) atoms. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Li(1), one V(2), and one P(1) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Li(1), one V(2), and one P(2) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Li(2), one V(1), and one P(3) atom. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one Li(2), one V(1), and one P(4) atom. In the eighth O site, O(8) is bonded in a trigonal planar geometry to one Li(1), one V(1), and one P(1) atom. In the ninth O site, O(9) is bonded in a trigonal planar geometry to one Li(1), one V(2), and one P(2) atom. In the tenth O site, O(10) is bonded in a trigonal planar geometry to one Li(2), one V(2), and one P(3) atom. In the eleventh O site, O(11) is bonded in a trigonal planar geometry to one Li(2), one V(1), and one P(4) atom. In the twelfth O site, O(12) is bonded in a bent 150 degrees geometry to one V(2) and one P(1) atom. In the thirteenth O site, O(13) is bonded in a bent 150 degrees geometry to one V(2) and one P(2) atom. In the fourteenth O site, O(14) is bonded in a bent 150 degrees geometry to one V(1) and one P(3) atom. In the fifteenth O site, O(15) is bonded in a bent 150 degrees geometry to one V(1) and one P(4) atom. is represented by the CIF file [CIF]
data_LiVP2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.550
_cell_length_b   5.298
_cell_length_c   5.300
_cell_angle_alpha   102.977
_cell_angle_beta   98.121
_cell_angle_gamma   98.192
_symmetry_Int_Tables_number   1
_cell_volume   121.225
_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  0.000  0.250  0.750  1.0
  O  O1  1  0.500  0.472  0.528  1.0
  O  O2  1  0.712  0.926  0.814  1.0
  O  O3  1  0.289  0.186  0.075  1.0
  O  O4  1  0.198  0.656  0.844  1.0
  O  O5  1  0.803  0.156  0.344  1.0
  O  O6  1  0.258  0.871  0.465  1.0
  O  O7  1  0.742  0.535  0.129  1.0
  P  P8  1  0.411  0.747  0.668  1.0
  P  P9  1  0.589  0.332  0.253  1.0
  V  V10  1  1.000  0.875  0.125  1.0
[/CIF]
.
The material structure described by LiVP2O7 crystallizes in the monoclinic C2 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a distorted rectangular see-saw-like geometry to one O(4), one O(5), one O(8), and one O(9) atom. In the second Li site, Li(2) is bonded in a distorted rectangular see-saw-like geometry to one O(10), one O(11), one O(6), and one O(7) atom. There are two inequivalent V sites. In the first V site, V(1) is bonded to one O(11), one O(14), one O(15), one O(6), one O(7), and one O(8) atom to form VO6 octahedra that share  a cornercorner with one P(1)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra, and corners with three equivalent P(4)O4 tetrahedra. In the second V site, V(2) is bonded to one O(10), one O(12), one O(13), one O(4), one O(5), and one O(9) atom to form VO6 octahedra that share  a cornercorner with one P(3)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, and corners with three equivalent P(2)O4 tetrahedra. There are four inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(12), one O(4), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one V(1)O6 octahedra, corners with two equivalent V(2)O6 octahedra, and  a cornercorner with one P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 24-53°. In the second P site, P(2) is bonded to one O(13), one O(2), one O(5), and one O(9) atom to form PO4 tetrahedra that share corners with three equivalent V(2)O6 octahedra and  a cornercorner with one P(4)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 24-52°. In the third P site, P(3) is bonded to one O(10), one O(14), one O(3), and one O(6) atom to form PO4 tetrahedra that share  a cornercorner with one V(2)O6 octahedra, corners with two equivalent V(1)O6 octahedra, and  a cornercorner with one P(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 24-52°. In the fourth P site, P(4) is bonded to one O(11), one O(15), one O(2), and one O(7) atom to form PO4 tetrahedra that share corners with three equivalent V(1)O6 octahedra and  a cornercorner with one P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 24-53°. There are fifteen 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 bent 150 degrees geometry to one P(2) and one P(4) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to two equivalent P(3) atoms. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Li(1), one V(2), and one P(1) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Li(1), one V(2), and one P(2) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Li(2), one V(1), and one P(3) atom. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one Li(2), one V(1), and one P(4) atom. In the eighth O site, O(8) is bonded in a trigonal planar geometry to one Li(1), one V(1), and one P(1) atom. In the ninth O site, O(9) is bonded in a trigonal planar geometry to one Li(1), one V(2), and one P(2) atom. In the tenth O site, O(10) is bonded in a trigonal planar geometry to one Li(2), one V(2), and one P(3) atom. In the eleventh O site, O(11) is bonded in a trigonal planar geometry to one Li(2), one V(1), and one P(4) atom. In the twelfth O site, O(12) is bonded in a bent 150 degrees geometry to one V(2) and one P(1) atom. In the thirteenth O site, O(13) is bonded in a bent 150 degrees geometry to one V(2) and one P(2) atom. In the fourteenth O site, O(14) is bonded in a bent 150 degrees geometry to one V(1) and one P(3) atom. In the fifteenth O site, O(15) is bonded in a bent 150 degrees geometry to one V(1) and one P(4) atom. is represented by the CIF file [CIF]
data_LiVP2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.550
_cell_length_b   5.298
_cell_length_c   5.300
_cell_angle_alpha   102.977
_cell_angle_beta   98.121
_cell_angle_gamma   98.192
_symmetry_Int_Tables_number   1
_cell_volume   121.225
_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  0.000  0.250  0.750  1.0
  O  O1  1  0.500  0.472  0.528  1.0
  O  O2  1  0.712  0.926  0.814  1.0
  O  O3  1  0.289  0.186  0.075  1.0
  O  O4  1  0.198  0.656  0.844  1.0
  O  O5  1  0.803  0.156  0.344  1.0
  O  O6  1  0.258  0.871  0.465  1.0
  O  O7  1  0.742  0.535  0.129  1.0
  P  P8  1  0.411  0.747  0.668  1.0
  P  P9  1  0.589  0.332  0.253  1.0
  V  V10  1  1.000  0.875  0.125  1.0
[/CIF]
.