The compound described by Li2VP2O7 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 5-coordinate geometry to one O(3), one O(4), one O(7), and two equivalent O(5) atoms. In the second Li site, Li(2) is bonded in a rectangular see-saw-like geometry to one O(1), one O(3), one O(5), and one O(6) atom. V(1) is bonded to one O(1), one O(3), one O(4), one O(6), and two equivalent O(2) atoms to form VO6 octahedra that share corners with two equivalent P(2)O4 tetrahedra, corners with four equivalent P(1)O4 tetrahedra, and  an edgeedge with one V(1)O6 octahedra. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(2), one O(6), and one O(7) atom to form PO4 tetrahedra that share corners with four equivalent V(1)O6 octahedra and  a cornercorner with one P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 28-56°. 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 two equivalent V(1)O6 octahedra and  a cornercorner with one P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 22-56°. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Li(2), one V(1), and one P(1) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to two equivalent V(1) and one P(1) atom. In the third O site, O(3) is bonded in a distorted see-saw-like geometry to one Li(1), one Li(2), one V(1), and one P(2) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Li(1), one V(1), and one P(2) atom. In the fifth O site, O(5) is bonded in a distorted rectangular see-saw-like geometry to one Li(2), two equivalent Li(1), and one P(2) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Li(2), 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(1), one P(1), and one P(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li2VP2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.360
_cell_length_b   6.736
_cell_length_c   8.799
_cell_angle_alpha   103.743
_cell_angle_beta   104.342
_cell_angle_gamma   106.790
_symmetry_Int_Tables_number   1
_cell_volume   277.851
_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  0.766  0.175  0.984  1.0
  Li  Li1  1  0.234  0.825  0.016  1.0
  Li  Li2  1  0.419  0.525  0.747  1.0
  Li  Li3  1  0.581  0.475  0.253  1.0
  O  O4  1  0.279  0.447  0.339  1.0
  O  O5  1  0.721  0.553  0.661  1.0
  O  O6  1  0.357  0.119  0.408  1.0
  O  O7  1  0.643  0.881  0.592  1.0
  O  O8  1  0.471  0.254  0.795  1.0
  O  O9  1  0.529  0.746  0.205  1.0
  O  O10  1  0.955  0.718  0.131  1.0
  O  O11  1  0.045  0.282  0.869  1.0
  O  O12  1  0.582  0.808  0.944  1.0
  O  O13  1  0.418  0.192  0.056  1.0
  O  O14  1  0.954  0.710  0.474  1.0
  O  O15  1  0.046  0.290  0.526  1.0
  O  O16  1  0.100  0.910  0.790  1.0
  O  O17  1  0.900  0.090  0.210  1.0
  P  P18  1  0.158  0.245  0.384  1.0
  P  P19  1  0.842  0.755  0.616  1.0
  P  P20  1  0.264  0.176  0.880  1.0
  P  P21  1  0.736  0.824  0.120  1.0
  V  V22  1  0.278  0.771  0.366  1.0
  V  V23  1  0.722  0.229  0.634  1.0
[/CIF]
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The compound described by Li2VP2O7 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 5-coordinate geometry to one O(3), one O(4), one O(7), and two equivalent O(5) atoms. In the second Li site, Li(2) is bonded in a rectangular see-saw-like geometry to one O(1), one O(3), one O(5), and one O(6) atom. V(1) is bonded to one O(1), one O(3), one O(4), one O(6), and two equivalent O(2) atoms to form VO6 octahedra that share corners with two equivalent P(2)O4 tetrahedra, corners with four equivalent P(1)O4 tetrahedra, and  an edgeedge with one V(1)O6 octahedra. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(2), one O(6), and one O(7) atom to form PO4 tetrahedra that share corners with four equivalent V(1)O6 octahedra and  a cornercorner with one P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 28-56°. 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 two equivalent V(1)O6 octahedra and  a cornercorner with one P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 22-56°. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Li(2), one V(1), and one P(1) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to two equivalent V(1) and one P(1) atom. In the third O site, O(3) is bonded in a distorted see-saw-like geometry to one Li(1), one Li(2), one V(1), and one P(2) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Li(1), one V(1), and one P(2) atom. In the fifth O site, O(5) is bonded in a distorted rectangular see-saw-like geometry to one Li(2), two equivalent Li(1), and one P(2) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Li(2), 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(1), one P(1), and one P(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li2VP2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.360
_cell_length_b   6.736
_cell_length_c   8.799
_cell_angle_alpha   103.743
_cell_angle_beta   104.342
_cell_angle_gamma   106.790
_symmetry_Int_Tables_number   1
_cell_volume   277.851
_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  0.766  0.175  0.984  1.0
  Li  Li1  1  0.234  0.825  0.016  1.0
  Li  Li2  1  0.419  0.525  0.747  1.0
  Li  Li3  1  0.581  0.475  0.253  1.0
  O  O4  1  0.279  0.447  0.339  1.0
  O  O5  1  0.721  0.553  0.661  1.0
  O  O6  1  0.357  0.119  0.408  1.0
  O  O7  1  0.643  0.881  0.592  1.0
  O  O8  1  0.471  0.254  0.795  1.0
  O  O9  1  0.529  0.746  0.205  1.0
  O  O10  1  0.955  0.718  0.131  1.0
  O  O11  1  0.045  0.282  0.869  1.0
  O  O12  1  0.582  0.808  0.944  1.0
  O  O13  1  0.418  0.192  0.056  1.0
  O  O14  1  0.954  0.710  0.474  1.0
  O  O15  1  0.046  0.290  0.526  1.0
  O  O16  1  0.100  0.910  0.790  1.0
  O  O17  1  0.900  0.090  0.210  1.0
  P  P18  1  0.158  0.245  0.384  1.0
  P  P19  1  0.842  0.755  0.616  1.0
  P  P20  1  0.264  0.176  0.880  1.0
  P  P21  1  0.736  0.824  0.120  1.0
  V  V22  1  0.278  0.771  0.366  1.0
  V  V23  1  0.722  0.229  0.634  1.0
[/CIF]
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