The crystal structure described by LiV2PO7 crystallizes in the monoclinic P2_1 space group. Li(1) is bonded in a 5-coordinate geometry to one O(1), one O(2), one O(4), one O(6), and one O(7) atom. There are two inequivalent V sites. In the first V site, V(1) is bonded to one O(1), one O(2), one O(3), one O(4), and one O(6) atom to form VO5 trigonal bipyramids that share corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent V(2)O5 trigonal bipyramids, and  an edgeedge with one V(2)O5 trigonal bipyramid. In the second V site, V(2) is bonded to one O(1), one O(2), one O(4), one O(5), and one O(6) atom to form VO5 trigonal bipyramids that share corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent V(1)O5 trigonal bipyramids, and  an edgeedge with one V(1)O5 trigonal bipyramid. P(1) is bonded to one O(2), one O(3), one O(5), and one O(7) atom to form PO4 tetrahedra that share corners with two equivalent V(1)O5 trigonal bipyramids and corners with two equivalent V(2)O5 trigonal bipyramids. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Li(1), one V(1), and one V(2) atom. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Li(1), one V(1), one V(2), and one P(1) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one V(1) and one P(1) atom. In the fourth O site, O(4) is bonded in a trigonal planar geometry to one Li(1), one V(1), and one V(2) atom. In the fifth O site, O(5) is bonded in a distorted bent 120 degrees geometry to one V(2) and one P(1) atom. In the sixth O site, O(6) is bonded in a trigonal planar geometry to one Li(1), one V(1), and one V(2) atom. In the seventh O site, O(7) is bonded in a bent 150 degrees geometry to one Li(1) and one P(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiV2PO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.357
_cell_length_b   9.670
_cell_length_c   5.122
_cell_angle_alpha   90.000
_cell_angle_beta   102.762
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   258.794
_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  0.369  0.135  0.199  1.0
  Li  Li1  1  0.631  0.635  0.301  1.0
  V  V2  1  0.034  0.638  0.895  1.0
  V  V3  1  0.140  0.828  0.383  1.0
  V  V4  1  0.966  0.138  0.605  1.0
  V  V5  1  0.860  0.328  0.117  1.0
  P  P6  1  0.379  0.398  0.636  1.0
  P  P7  1  0.621  0.898  0.864  1.0
  O  O8  1  0.050  0.214  0.934  1.0
  O  O9  1  0.177  0.297  0.453  1.0
  O  O10  1  0.226  0.489  0.795  1.0
  O  O11  1  0.137  0.011  0.411  1.0
  O  O12  1  0.449  0.800  0.659  1.0
  O  O13  1  0.278  0.711  0.160  1.0
  O  O14  1  0.527  0.479  0.472  1.0
  O  O15  1  0.551  0.300  0.841  1.0
  O  O16  1  0.473  0.979  0.028  1.0
  O  O17  1  0.722  0.211  0.340  1.0
  O  O18  1  0.774  0.989  0.705  1.0
  O  O19  1  0.863  0.511  0.089  1.0
  O  O20  1  0.950  0.714  0.566  1.0
  O  O21  1  0.823  0.797  0.047  1.0
[/CIF]
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The crystal structure described by LiV2PO7 crystallizes in the monoclinic P2_1 space group. Li(1) is bonded in a 5-coordinate geometry to one O(1), one O(2), one O(4), one O(6), and one O(7) atom. There are two inequivalent V sites. In the first V site, V(1) is bonded to one O(1), one O(2), one O(3), one O(4), and one O(6) atom to form VO5 trigonal bipyramids that share corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent V(2)O5 trigonal bipyramids, and  an edgeedge with one V(2)O5 trigonal bipyramid. In the second V site, V(2) is bonded to one O(1), one O(2), one O(4), one O(5), and one O(6) atom to form VO5 trigonal bipyramids that share corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent V(1)O5 trigonal bipyramids, and  an edgeedge with one V(1)O5 trigonal bipyramid. P(1) is bonded to one O(2), one O(3), one O(5), and one O(7) atom to form PO4 tetrahedra that share corners with two equivalent V(1)O5 trigonal bipyramids and corners with two equivalent V(2)O5 trigonal bipyramids. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Li(1), one V(1), and one V(2) atom. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Li(1), one V(1), one V(2), and one P(1) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one V(1) and one P(1) atom. In the fourth O site, O(4) is bonded in a trigonal planar geometry to one Li(1), one V(1), and one V(2) atom. In the fifth O site, O(5) is bonded in a distorted bent 120 degrees geometry to one V(2) and one P(1) atom. In the sixth O site, O(6) is bonded in a trigonal planar geometry to one Li(1), one V(1), and one V(2) atom. In the seventh O site, O(7) is bonded in a bent 150 degrees geometry to one Li(1) and one P(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiV2PO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.357
_cell_length_b   9.670
_cell_length_c   5.122
_cell_angle_alpha   90.000
_cell_angle_beta   102.762
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   258.794
_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  0.369  0.135  0.199  1.0
  Li  Li1  1  0.631  0.635  0.301  1.0
  V  V2  1  0.034  0.638  0.895  1.0
  V  V3  1  0.140  0.828  0.383  1.0
  V  V4  1  0.966  0.138  0.605  1.0
  V  V5  1  0.860  0.328  0.117  1.0
  P  P6  1  0.379  0.398  0.636  1.0
  P  P7  1  0.621  0.898  0.864  1.0
  O  O8  1  0.050  0.214  0.934  1.0
  O  O9  1  0.177  0.297  0.453  1.0
  O  O10  1  0.226  0.489  0.795  1.0
  O  O11  1  0.137  0.011  0.411  1.0
  O  O12  1  0.449  0.800  0.659  1.0
  O  O13  1  0.278  0.711  0.160  1.0
  O  O14  1  0.527  0.479  0.472  1.0
  O  O15  1  0.551  0.300  0.841  1.0
  O  O16  1  0.473  0.979  0.028  1.0
  O  O17  1  0.722  0.211  0.340  1.0
  O  O18  1  0.774  0.989  0.705  1.0
  O  O19  1  0.863  0.511  0.089  1.0
  O  O20  1  0.950  0.714  0.566  1.0
  O  O21  1  0.823  0.797  0.047  1.0
[/CIF]
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