The structure described by LiVP2O7 crystallizes in the triclinic P-1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a distorted square co-planar geometry to one O(8), one O(9), and two equivalent O(5) atoms. In the second Li site, Li(2) is bonded in a distorted square co-planar geometry to one O(10), one O(7), and two equivalent O(6) atoms. There are two inequivalent V sites. In the first V site, V(1) is bonded to one O(10), one O(12), one O(14), one O(8), and two equivalent O(4) atoms to form VO6 octahedra that share  a cornercorner with one P(3)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, corners with three equivalent P(4)O4 tetrahedra, and  an edgeedge with one V(1)O6 octahedra. In the second V site, V(2) is bonded to one O(11), one O(13), one O(7), one O(9), and two equivalent O(3) atoms to form VO6 octahedra that share  a cornercorner with one P(4)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, corners with three equivalent P(3)O4 tetrahedra, and  an edgeedge with one V(2)O6 octahedra. There are four inequivalent P sites. In the first P site, P(1) is bonded to one O(2), one O(5), one O(7), and one O(9) atom to form PO4 tetrahedra that share corners with two equivalent V(2)O6 octahedra and  a cornercorner with one P(4)O4 tetrahedra. The corner-sharing octahedral tilt angles are 56°. In the second P site, P(2) is bonded to one O(1), one O(10), one O(6), and one O(8) atom to form PO4 tetrahedra that share corners with two equivalent V(1)O6 octahedra and  a cornercorner with one P(3)O4 tetrahedra. The corner-sharing octahedral tilt angles are 56°. In the third P site, P(3) is bonded to one O(1), one O(12), one O(13), and one O(3) atom to form PO4 tetrahedra that share  a cornercorner with one V(1)O6 octahedra, corners with three equivalent V(2)O6 octahedra, and  a cornercorner with one P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 33-50°. In the fourth P site, P(4) is bonded to one O(11), one O(14), one O(2), and one O(4) atom to form PO4 tetrahedra that share  a cornercorner with one V(2)O6 octahedra, corners with three equivalent V(1)O6 octahedra, and  a cornercorner with one P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 33-50°. There are fourteen inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one P(2) and one P(3) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one P(1) and one P(4) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to two equivalent V(2) and one P(3) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to two equivalent V(1) and one P(4) atom. In the fifth O site, O(5) is bonded in a distorted T-shaped geometry to two equivalent Li(1) and one P(1) atom. In the sixth O site, O(6) is bonded in a distorted T-shaped geometry to two equivalent Li(2) and one P(2) atom. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one Li(2), one V(2), and one P(1) atom. In the eighth O site, O(8) is bonded in a distorted trigonal planar geometry to one Li(1), one V(1), and one P(2) atom. In the ninth O site, O(9) is bonded in a distorted trigonal planar geometry to one Li(1), one V(2), and one P(1) atom. In the tenth O site, O(10) is bonded in a distorted trigonal planar geometry to one Li(2), one V(1), and one P(2) atom. In the eleventh O site, O(11) is bonded in a bent 150 degrees geometry to one V(2) and one P(4) atom. In the twelfth O site, O(12) is bonded in a bent 150 degrees geometry to one V(1) and one P(3) atom. In the thirteenth O site, O(13) is bonded in a bent 150 degrees geometry to one V(2) and one P(3) atom. In the fourteenth O site, O(14) is bonded in a bent 150 degrees geometry to 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   6.541
_cell_length_b   6.544
_cell_length_c   6.709
_cell_angle_alpha   69.950
_cell_angle_beta   69.956
_cell_angle_gamma   80.553
_symmetry_Int_Tables_number   1
_cell_volume   253.066
_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  0.172  0.328  0.000  1.0
  Li  Li1  1  0.828  0.671  1.000  1.0
  O  O2  1  0.304  0.804  0.187  1.0
  O  O3  1  0.696  0.196  0.813  1.0
  O  O4  1  0.359  0.858  0.505  1.0
  O  O5  1  0.641  0.142  0.495  1.0
  O  O6  1  0.856  0.356  0.021  1.0
  O  O7  1  0.144  0.644  0.979  1.0
  O  O8  1  0.547  0.745  0.836  1.0
  O  O9  1  0.245  0.047  0.835  1.0
  O  O10  1  0.755  0.953  0.165  1.0
  O  O11  1  0.453  0.255  0.164  1.0
  O  O12  1  0.020  0.221  0.459  1.0
  O  O13  1  0.721  0.520  0.459  1.0
  O  O14  1  0.279  0.480  0.541  1.0
  O  O15  1  0.980  0.779  0.541  1.0
  P  P16  1  0.304  0.804  0.947  1.0
  P  P17  1  0.696  0.196  0.053  1.0
  P  P18  1  0.778  0.279  0.548  1.0
  P  P19  1  0.222  0.721  0.452  1.0
  V  V20  1  0.312  0.188  0.500  1.0
  V  V21  1  0.688  0.812  0.500  1.0
[/CIF]
.
The structure described by LiVP2O7 crystallizes in the triclinic P-1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a distorted square co-planar geometry to one O(8), one O(9), and two equivalent O(5) atoms. In the second Li site, Li(2) is bonded in a distorted square co-planar geometry to one O(10), one O(7), and two equivalent O(6) atoms. There are two inequivalent V sites. In the first V site, V(1) is bonded to one O(10), one O(12), one O(14), one O(8), and two equivalent O(4) atoms to form VO6 octahedra that share  a cornercorner with one P(3)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, corners with three equivalent P(4)O4 tetrahedra, and  an edgeedge with one V(1)O6 octahedra. In the second V site, V(2) is bonded to one O(11), one O(13), one O(7), one O(9), and two equivalent O(3) atoms to form VO6 octahedra that share  a cornercorner with one P(4)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, corners with three equivalent P(3)O4 tetrahedra, and  an edgeedge with one V(2)O6 octahedra. There are four inequivalent P sites. In the first P site, P(1) is bonded to one O(2), one O(5), one O(7), and one O(9) atom to form PO4 tetrahedra that share corners with two equivalent V(2)O6 octahedra and  a cornercorner with one P(4)O4 tetrahedra. The corner-sharing octahedral tilt angles are 56°. In the second P site, P(2) is bonded to one O(1), one O(10), one O(6), and one O(8) atom to form PO4 tetrahedra that share corners with two equivalent V(1)O6 octahedra and  a cornercorner with one P(3)O4 tetrahedra. The corner-sharing octahedral tilt angles are 56°. In the third P site, P(3) is bonded to one O(1), one O(12), one O(13), and one O(3) atom to form PO4 tetrahedra that share  a cornercorner with one V(1)O6 octahedra, corners with three equivalent V(2)O6 octahedra, and  a cornercorner with one P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 33-50°. In the fourth P site, P(4) is bonded to one O(11), one O(14), one O(2), and one O(4) atom to form PO4 tetrahedra that share  a cornercorner with one V(2)O6 octahedra, corners with three equivalent V(1)O6 octahedra, and  a cornercorner with one P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 33-50°. There are fourteen inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one P(2) and one P(3) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one P(1) and one P(4) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to two equivalent V(2) and one P(3) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to two equivalent V(1) and one P(4) atom. In the fifth O site, O(5) is bonded in a distorted T-shaped geometry to two equivalent Li(1) and one P(1) atom. In the sixth O site, O(6) is bonded in a distorted T-shaped geometry to two equivalent Li(2) and one P(2) atom. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one Li(2), one V(2), and one P(1) atom. In the eighth O site, O(8) is bonded in a distorted trigonal planar geometry to one Li(1), one V(1), and one P(2) atom. In the ninth O site, O(9) is bonded in a distorted trigonal planar geometry to one Li(1), one V(2), and one P(1) atom. In the tenth O site, O(10) is bonded in a distorted trigonal planar geometry to one Li(2), one V(1), and one P(2) atom. In the eleventh O site, O(11) is bonded in a bent 150 degrees geometry to one V(2) and one P(4) atom. In the twelfth O site, O(12) is bonded in a bent 150 degrees geometry to one V(1) and one P(3) atom. In the thirteenth O site, O(13) is bonded in a bent 150 degrees geometry to one V(2) and one P(3) atom. In the fourteenth O site, O(14) is bonded in a bent 150 degrees geometry to 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   6.541
_cell_length_b   6.544
_cell_length_c   6.709
_cell_angle_alpha   69.950
_cell_angle_beta   69.956
_cell_angle_gamma   80.553
_symmetry_Int_Tables_number   1
_cell_volume   253.066
_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  0.172  0.328  0.000  1.0
  Li  Li1  1  0.828  0.671  1.000  1.0
  O  O2  1  0.304  0.804  0.187  1.0
  O  O3  1  0.696  0.196  0.813  1.0
  O  O4  1  0.359  0.858  0.505  1.0
  O  O5  1  0.641  0.142  0.495  1.0
  O  O6  1  0.856  0.356  0.021  1.0
  O  O7  1  0.144  0.644  0.979  1.0
  O  O8  1  0.547  0.745  0.836  1.0
  O  O9  1  0.245  0.047  0.835  1.0
  O  O10  1  0.755  0.953  0.165  1.0
  O  O11  1  0.453  0.255  0.164  1.0
  O  O12  1  0.020  0.221  0.459  1.0
  O  O13  1  0.721  0.520  0.459  1.0
  O  O14  1  0.279  0.480  0.541  1.0
  O  O15  1  0.980  0.779  0.541  1.0
  P  P16  1  0.304  0.804  0.947  1.0
  P  P17  1  0.696  0.196  0.053  1.0
  P  P18  1  0.778  0.279  0.548  1.0
  P  P19  1  0.222  0.721  0.452  1.0
  V  V20  1  0.312  0.188  0.500  1.0
  V  V21  1  0.688  0.812  0.500  1.0
[/CIF]
.