The crystal structure described by LiVP2O7 crystallizes in the triclinic P1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(10), one O(11), one O(14), and one O(9) atom to form LiO4 trigonal pyramids that share corners with two equivalent V(1)O6 octahedra, corners with two equivalent V(2)O6 octahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra, and corners with two equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 55-74°. In the second Li site, Li(2) is bonded to one O(2), one O(3), one O(4), and one O(7) atom to form LiO4 trigonal pyramids that share corners with two equivalent V(2)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra, corners with two equivalent P(4)O4 tetrahedra, and  an edgeedge with one V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 66-73°. There are two inequivalent V sites. In the first V site, V(1) is bonded to one O(10), one O(13), one O(14), one O(2), one O(4), and one O(6) atom to form VO6 octahedra that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra, corners with two equivalent P(4)O4 tetrahedra, corners with two equivalent Li(1)O4 trigonal pyramids, and  an edgeedge with one Li(2)O4 trigonal pyramid. In the second V site, V(2) is bonded to one O(11), one O(3), one O(5), one O(7), one O(8), and one O(9) atom to form VO6 octahedra that share  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, corners with two equivalent Li(1)O4 trigonal pyramids, and corners with two equivalent Li(2)O4 trigonal pyramids. There are four inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(10), one O(11), and one O(3) atom to form PO4 tetrahedra that share  a cornercorner with one V(1)O6 octahedra, corners with two equivalent V(2)O6 octahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one Li(2)O4 trigonal pyramid, and corners with two equivalent Li(1)O4 trigonal pyramids. The corner-sharing octahedral tilt angles range from 43-53°. In the second P site, P(2) is bonded to one O(1), one O(2), one O(5), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one V(1)O6 octahedra, corners with two equivalent V(2)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one Li(1)O4 trigonal pyramid, and  a cornercorner with one Li(2)O4 trigonal pyramid. The corner-sharing octahedral tilt angles range from 23-56°. In the third P site, P(3) is bonded to one O(12), one O(13), one O(6), and one O(8) 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(4)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 39-46°. In the fourth P site, P(4) is bonded to one O(12), one O(14), one O(4), and one O(7) atom to form PO4 tetrahedra that share  a cornercorner with one V(2)O6 octahedra, corners with two equivalent V(1)O6 octahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one Li(1)O4 trigonal pyramid, and corners with two equivalent Li(2)O4 trigonal pyramids. The corner-sharing octahedral tilt angles range from 28-54°. There are fourteen inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one P(1) and one P(2) atom. In the second O site, O(2) is bonded in a distorted T-shaped geometry to one Li(2), one V(1), and one P(2) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Li(2), one V(2), and one P(1) atom. In the fourth O site, O(4) is bonded in a distorted trigonal non-coplanar geometry to one Li(2), one V(1), and one P(4) atom. In the fifth O site, O(5) is bonded in a distorted bent 120 degrees geometry to one V(2) and one P(2) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one V(1) and one P(3) atom. In the seventh O site, O(7) is bonded in a distorted T-shaped geometry to one Li(2), one V(2), and one P(4) atom. In the eighth O site, O(8) is bonded in a distorted bent 150 degrees geometry to one V(2) and one P(3) 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(1), one V(1), and one P(1) atom. In the eleventh O site, O(11) is bonded in a distorted trigonal planar geometry to one Li(1), one V(2), and one P(1) atom. In the twelfth O site, O(12) is bonded in a bent 150 degrees geometry to one P(3) and one P(4) atom. In the thirteenth O site, O(13) is bonded in a distorted bent 120 degrees geometry to one V(1) and one P(3) atom. In the fourteenth O site, O(14) is bonded in a distorted trigonal planar geometry to one Li(1), one V(1), and one P(4) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiVP2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.051
_cell_length_b   6.820
_cell_length_c   8.309
_cell_angle_alpha   67.950
_cell_angle_beta   87.637
_cell_angle_gamma   87.648
_symmetry_Int_Tables_number   1
_cell_volume   264.995
_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  0.778  0.183  0.434  1.0
  Li  Li1  1  0.286  0.830  0.002  1.0
  V  V2  1  0.240  0.225  0.727  1.0
  V  V3  1  0.757  0.794  0.273  1.0
  P  P4  1  0.281  0.456  0.306  1.0
  P  P5  1  0.234  0.116  0.172  1.0
  P  P6  1  0.718  0.544  0.690  1.0
  P  P7  1  0.768  0.887  0.829  1.0
  O  O8  1  0.287  0.353  0.159  1.0
  O  O9  1  0.286  0.124  0.988  1.0
  O  O10  1  0.119  0.662  0.221  1.0
  O  O11  1  0.065  0.931  0.793  1.0
  O  O12  1  0.428  0.963  0.300  1.0
  O  O13  1  0.895  0.347  0.769  1.0
  O  O14  1  0.681  0.853  0.017  1.0
  O  O15  1  0.834  0.705  0.520  1.0
  O  O16  1  0.942  0.073  0.235  1.0
  O  O17  1  0.146  0.296  0.469  1.0
  O  O18  1  0.572  0.493  0.330  1.0
  O  O19  1  0.715  0.657  0.829  1.0
  O  O20  1  0.430  0.491  0.677  1.0
  O  O21  1  0.593  0.052  0.692  1.0
[/CIF]
.
The crystal structure described by LiVP2O7 crystallizes in the triclinic P1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(10), one O(11), one O(14), and one O(9) atom to form LiO4 trigonal pyramids that share corners with two equivalent V(1)O6 octahedra, corners with two equivalent V(2)O6 octahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra, and corners with two equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 55-74°. In the second Li site, Li(2) is bonded to one O(2), one O(3), one O(4), and one O(7) atom to form LiO4 trigonal pyramids that share corners with two equivalent V(2)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra, corners with two equivalent P(4)O4 tetrahedra, and  an edgeedge with one V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 66-73°. There are two inequivalent V sites. In the first V site, V(1) is bonded to one O(10), one O(13), one O(14), one O(2), one O(4), and one O(6) atom to form VO6 octahedra that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra, corners with two equivalent P(4)O4 tetrahedra, corners with two equivalent Li(1)O4 trigonal pyramids, and  an edgeedge with one Li(2)O4 trigonal pyramid. In the second V site, V(2) is bonded to one O(11), one O(3), one O(5), one O(7), one O(8), and one O(9) atom to form VO6 octahedra that share  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, corners with two equivalent Li(1)O4 trigonal pyramids, and corners with two equivalent Li(2)O4 trigonal pyramids. There are four inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(10), one O(11), and one O(3) atom to form PO4 tetrahedra that share  a cornercorner with one V(1)O6 octahedra, corners with two equivalent V(2)O6 octahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one Li(2)O4 trigonal pyramid, and corners with two equivalent Li(1)O4 trigonal pyramids. The corner-sharing octahedral tilt angles range from 43-53°. In the second P site, P(2) is bonded to one O(1), one O(2), one O(5), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one V(1)O6 octahedra, corners with two equivalent V(2)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one Li(1)O4 trigonal pyramid, and  a cornercorner with one Li(2)O4 trigonal pyramid. The corner-sharing octahedral tilt angles range from 23-56°. In the third P site, P(3) is bonded to one O(12), one O(13), one O(6), and one O(8) 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(4)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 39-46°. In the fourth P site, P(4) is bonded to one O(12), one O(14), one O(4), and one O(7) atom to form PO4 tetrahedra that share  a cornercorner with one V(2)O6 octahedra, corners with two equivalent V(1)O6 octahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one Li(1)O4 trigonal pyramid, and corners with two equivalent Li(2)O4 trigonal pyramids. The corner-sharing octahedral tilt angles range from 28-54°. There are fourteen inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one P(1) and one P(2) atom. In the second O site, O(2) is bonded in a distorted T-shaped geometry to one Li(2), one V(1), and one P(2) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Li(2), one V(2), and one P(1) atom. In the fourth O site, O(4) is bonded in a distorted trigonal non-coplanar geometry to one Li(2), one V(1), and one P(4) atom. In the fifth O site, O(5) is bonded in a distorted bent 120 degrees geometry to one V(2) and one P(2) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one V(1) and one P(3) atom. In the seventh O site, O(7) is bonded in a distorted T-shaped geometry to one Li(2), one V(2), and one P(4) atom. In the eighth O site, O(8) is bonded in a distorted bent 150 degrees geometry to one V(2) and one P(3) 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(1), one V(1), and one P(1) atom. In the eleventh O site, O(11) is bonded in a distorted trigonal planar geometry to one Li(1), one V(2), and one P(1) atom. In the twelfth O site, O(12) is bonded in a bent 150 degrees geometry to one P(3) and one P(4) atom. In the thirteenth O site, O(13) is bonded in a distorted bent 120 degrees geometry to one V(1) and one P(3) atom. In the fourteenth O site, O(14) is bonded in a distorted trigonal planar geometry to one Li(1), one V(1), and one P(4) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiVP2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.051
_cell_length_b   6.820
_cell_length_c   8.309
_cell_angle_alpha   67.950
_cell_angle_beta   87.637
_cell_angle_gamma   87.648
_symmetry_Int_Tables_number   1
_cell_volume   264.995
_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  0.778  0.183  0.434  1.0
  Li  Li1  1  0.286  0.830  0.002  1.0
  V  V2  1  0.240  0.225  0.727  1.0
  V  V3  1  0.757  0.794  0.273  1.0
  P  P4  1  0.281  0.456  0.306  1.0
  P  P5  1  0.234  0.116  0.172  1.0
  P  P6  1  0.718  0.544  0.690  1.0
  P  P7  1  0.768  0.887  0.829  1.0
  O  O8  1  0.287  0.353  0.159  1.0
  O  O9  1  0.286  0.124  0.988  1.0
  O  O10  1  0.119  0.662  0.221  1.0
  O  O11  1  0.065  0.931  0.793  1.0
  O  O12  1  0.428  0.963  0.300  1.0
  O  O13  1  0.895  0.347  0.769  1.0
  O  O14  1  0.681  0.853  0.017  1.0
  O  O15  1  0.834  0.705  0.520  1.0
  O  O16  1  0.942  0.073  0.235  1.0
  O  O17  1  0.146  0.296  0.469  1.0
  O  O18  1  0.572  0.493  0.330  1.0
  O  O19  1  0.715  0.657  0.829  1.0
  O  O20  1  0.430  0.491  0.677  1.0
  O  O21  1  0.593  0.052  0.692  1.0
[/CIF]
.