The crystal structure described by LiVP2O7 crystallizes in the triclinic P-1 space group. Li(1) is bonded in a distorted rectangular see-saw-like geometry to one O(4), one O(6), and two equivalent O(5) atoms. V(1) is bonded in a 6-coordinate geometry to one O(1), one O(5), one O(6), one O(7), and two equivalent O(2) atoms. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(2), one O(3), and one O(5) atom to form corner-sharing PO4 tetrahedra. In the second P site, P(2) is bonded to one O(3), one O(4), one O(6), and one O(7) atom to form corner-sharing PO4 tetrahedra. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a water-like geometry to 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 bent 120 degrees geometry to one P(1) and one P(2) atom. In the fourth O site, O(4) is bonded in a bent 120 degrees geometry to one Li(1) and one P(2) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to two equivalent Li(1), one V(1), and one P(1) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Li(1), one V(1), and one P(2) atom. In the seventh O site, O(7) is bonded in a bent 150 degrees geometry to 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   5.814
_cell_length_b   7.208
_cell_length_c   7.252
_cell_angle_alpha   74.935
_cell_angle_beta   84.014
_cell_angle_gamma   67.397
_symmetry_Int_Tables_number   1
_cell_volume   270.953
_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  0.089  0.823  0.646  1.0
  Li  Li1  1  0.911  0.177  0.354  1.0
  O  O2  1  0.021  0.785  0.057  1.0
  O  O3  1  0.979  0.215  0.943  1.0
  O  O4  1  0.598  0.128  0.912  1.0
  O  O5  1  0.402  0.872  0.088  1.0
  O  O6  1  0.609  0.468  0.731  1.0
  O  O7  1  0.391  0.532  0.269  1.0
  O  O8  1  0.886  0.672  0.736  1.0
  O  O9  1  0.114  0.328  0.264  1.0
  O  O10  1  0.932  0.133  0.646  1.0
  O  O11  1  0.068  0.867  0.354  1.0
  O  O12  1  0.409  0.842  0.704  1.0
  O  O13  1  0.591  0.158  0.296  1.0
  O  O14  1  0.337  0.289  0.570  1.0
  O  O15  1  0.663  0.711  0.430  1.0
  P  P16  1  0.782  0.232  0.806  1.0
  P  P17  1  0.218  0.768  0.194  1.0
  P  P18  1  0.659  0.684  0.649  1.0
  P  P19  1  0.341  0.316  0.351  1.0
  V  V20  1  0.298  0.097  0.804  1.0
  V  V21  1  0.702  0.903  0.196  1.0
[/CIF]
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The crystal structure described by LiVP2O7 crystallizes in the triclinic P-1 space group. Li(1) is bonded in a distorted rectangular see-saw-like geometry to one O(4), one O(6), and two equivalent O(5) atoms. V(1) is bonded in a 6-coordinate geometry to one O(1), one O(5), one O(6), one O(7), and two equivalent O(2) atoms. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(2), one O(3), and one O(5) atom to form corner-sharing PO4 tetrahedra. In the second P site, P(2) is bonded to one O(3), one O(4), one O(6), and one O(7) atom to form corner-sharing PO4 tetrahedra. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a water-like geometry to 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 bent 120 degrees geometry to one P(1) and one P(2) atom. In the fourth O site, O(4) is bonded in a bent 120 degrees geometry to one Li(1) and one P(2) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to two equivalent Li(1), one V(1), and one P(1) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Li(1), one V(1), and one P(2) atom. In the seventh O site, O(7) is bonded in a bent 150 degrees geometry to 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   5.814
_cell_length_b   7.208
_cell_length_c   7.252
_cell_angle_alpha   74.935
_cell_angle_beta   84.014
_cell_angle_gamma   67.397
_symmetry_Int_Tables_number   1
_cell_volume   270.953
_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  0.089  0.823  0.646  1.0
  Li  Li1  1  0.911  0.177  0.354  1.0
  O  O2  1  0.021  0.785  0.057  1.0
  O  O3  1  0.979  0.215  0.943  1.0
  O  O4  1  0.598  0.128  0.912  1.0
  O  O5  1  0.402  0.872  0.088  1.0
  O  O6  1  0.609  0.468  0.731  1.0
  O  O7  1  0.391  0.532  0.269  1.0
  O  O8  1  0.886  0.672  0.736  1.0
  O  O9  1  0.114  0.328  0.264  1.0
  O  O10  1  0.932  0.133  0.646  1.0
  O  O11  1  0.068  0.867  0.354  1.0
  O  O12  1  0.409  0.842  0.704  1.0
  O  O13  1  0.591  0.158  0.296  1.0
  O  O14  1  0.337  0.289  0.570  1.0
  O  O15  1  0.663  0.711  0.430  1.0
  P  P16  1  0.782  0.232  0.806  1.0
  P  P17  1  0.218  0.768  0.194  1.0
  P  P18  1  0.659  0.684  0.649  1.0
  P  P19  1  0.341  0.316  0.351  1.0
  V  V20  1  0.298  0.097  0.804  1.0
  V  V21  1  0.702  0.903  0.196  1.0
[/CIF]
.