The material 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 rectangular see-saw-like geometry to two equivalent O(3) and two equivalent O(4) atoms. In the second Li site, Li(2) is bonded in a distorted rectangular see-saw-like geometry to two equivalent O(2) and two equivalent O(7) atoms. V(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(6), and one O(7) atom to form VO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra and corners with three equivalent P(2)O4 tetrahedra. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(2), one O(5), and one O(6) 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 25-58°. In the second P site, P(2) is bonded to one O(3), one O(4), one O(5), 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(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 40-56°. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one V(1) and one P(1) atom. In the second O site, O(2) is bonded in a distorted trigonal non-coplanar geometry to one Li(2), one V(1), and one P(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Li(1), one V(1), and one P(2) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Li(1), one V(1), and one P(2) atom. In the fifth O site, O(5) is bonded in a bent 120 degrees geometry to one P(1) and one P(2) atom. In the sixth O site, O(6) is bonded in a distorted bent 150 degrees geometry to one V(1) and one P(1) 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(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiVP2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.987
_cell_length_b   6.472
_cell_length_c   6.214
_cell_angle_alpha   112.866
_cell_angle_beta   105.047
_cell_angle_gamma   97.309
_symmetry_Int_Tables_number   1
_cell_volume   276.234
_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  0.000  0.000  1.000  1.0
  Li  Li1  1  0.500  0.000  1.000  1.0
  V  V2  1  0.231  0.690  0.389  1.0
  V  V3  1  0.769  0.310  0.611  1.0
  P  P4  1  0.220  0.551  0.826  1.0
  P  P5  1  0.313  0.223  0.433  1.0
  P  P6  1  0.687  0.777  0.567  1.0
  P  P7  1  0.780  0.449  0.174  1.0
  O  O8  1  0.035  0.392  0.736  1.0
  O  O9  1  0.231  0.748  0.742  1.0
  O  O10  1  0.192  0.994  0.381  1.0
  O  O11  1  0.207  0.325  0.272  1.0
  O  O12  1  0.351  0.399  0.719  1.0
  O  O13  1  0.311  0.657  0.104  1.0
  O  O14  1  0.505  0.799  0.600  1.0
  O  O15  1  0.495  0.201  0.400  1.0
  O  O16  1  0.689  0.343  0.896  1.0
  O  O17  1  0.649  0.601  0.281  1.0
  O  O18  1  0.793  0.675  0.728  1.0
  O  O19  1  0.808  0.006  0.619  1.0
  O  O20  1  0.769  0.252  0.258  1.0
  O  O21  1  0.965  0.607  0.264  1.0
[/CIF]
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The material 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 rectangular see-saw-like geometry to two equivalent O(3) and two equivalent O(4) atoms. In the second Li site, Li(2) is bonded in a distorted rectangular see-saw-like geometry to two equivalent O(2) and two equivalent O(7) atoms. V(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(6), and one O(7) atom to form VO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra and corners with three equivalent P(2)O4 tetrahedra. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(2), one O(5), and one O(6) 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 25-58°. In the second P site, P(2) is bonded to one O(3), one O(4), one O(5), 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(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 40-56°. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one V(1) and one P(1) atom. In the second O site, O(2) is bonded in a distorted trigonal non-coplanar geometry to one Li(2), one V(1), and one P(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Li(1), one V(1), and one P(2) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Li(1), one V(1), and one P(2) atom. In the fifth O site, O(5) is bonded in a bent 120 degrees geometry to one P(1) and one P(2) atom. In the sixth O site, O(6) is bonded in a distorted bent 150 degrees geometry to one V(1) and one P(1) 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(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiVP2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.987
_cell_length_b   6.472
_cell_length_c   6.214
_cell_angle_alpha   112.866
_cell_angle_beta   105.047
_cell_angle_gamma   97.309
_symmetry_Int_Tables_number   1
_cell_volume   276.234
_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  0.000  0.000  1.000  1.0
  Li  Li1  1  0.500  0.000  1.000  1.0
  V  V2  1  0.231  0.690  0.389  1.0
  V  V3  1  0.769  0.310  0.611  1.0
  P  P4  1  0.220  0.551  0.826  1.0
  P  P5  1  0.313  0.223  0.433  1.0
  P  P6  1  0.687  0.777  0.567  1.0
  P  P7  1  0.780  0.449  0.174  1.0
  O  O8  1  0.035  0.392  0.736  1.0
  O  O9  1  0.231  0.748  0.742  1.0
  O  O10  1  0.192  0.994  0.381  1.0
  O  O11  1  0.207  0.325  0.272  1.0
  O  O12  1  0.351  0.399  0.719  1.0
  O  O13  1  0.311  0.657  0.104  1.0
  O  O14  1  0.505  0.799  0.600  1.0
  O  O15  1  0.495  0.201  0.400  1.0
  O  O16  1  0.689  0.343  0.896  1.0
  O  O17  1  0.649  0.601  0.281  1.0
  O  O18  1  0.793  0.675  0.728  1.0
  O  O19  1  0.808  0.006  0.619  1.0
  O  O20  1  0.769  0.252  0.258  1.0
  O  O21  1  0.965  0.607  0.264  1.0
[/CIF]
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