The crystal structure described by Li3VCPO7 crystallizes in the monoclinic P2_1/c space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(2), one O(4), and one O(5) atom to form distorted LiO4 tetrahedra that share corners with three equivalent V(1)O6 octahedra, corners with two equivalent Li(3)O5 trigonal bipyramids, and  an edgeedge with one P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 71-90°. In the second Li site, Li(2) is bonded in a 4-coordinate geometry to one O(2), one O(5), one O(6), and one O(7) atom. In the third Li site, Li(3) is bonded to one O(3), one O(4), one O(5), one O(6), and one O(7) atom to form distorted LiO5 trigonal bipyramids that share corners with two equivalent V(1)O6 octahedra, corners with two equivalent Li(1)O4 tetrahedra, corners with four equivalent P(1)O4 tetrahedra, and  an edgeedge with one V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 63-83°. 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 Li(1)O4 tetrahedra, corners with three equivalent P(1)O4 tetrahedra, corners with two equivalent Li(3)O5 trigonal bipyramids, and  an edgeedge with one Li(3)O5 trigonal bipyramid. C(1) is bonded in a trigonal planar geometry to one O(1), one O(2), and one O(3) atom. P(1) is bonded to one O(4), one O(5), one O(6), and one O(7) atom to form PO4 tetrahedra that share corners with three equivalent V(1)O6 octahedra, corners with four equivalent Li(3)O5 trigonal bipyramids, and  an edgeedge with one Li(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 52-63°. There are seven inequivalent O sites. In the first O site, O(6) is bonded to one Li(2), one Li(3), one V(1), and one P(1) atom to form distorted corner-sharing OLi2VP trigonal pyramids. In the second O site, O(7) is bonded to one Li(2), one Li(3), one V(1), and one P(1) atom to form distorted corner-sharing OLi2VP tetrahedra. In the third O site, O(1) is bonded in a 3-coordinate geometry to one Li(1), one V(1), and one C(1) atom. In the fourth O site, O(2) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), one V(1), and one C(1) atom. In the fifth O site, O(3) is bonded in a 3-coordinate geometry to one Li(3), one V(1), and one C(1) atom. In the sixth O site, O(4) is bonded in a 4-coordinate geometry to one Li(1), one Li(3), one V(1), and one P(1) atom. In the seventh O site, O(5) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), one Li(3), and one P(1) atom. is represented by the CIF card [CIF]
data_Li3VPCO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.535
_cell_length_b   9.693
_cell_length_c   9.737
_cell_angle_alpha   62.336
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   546.253
_cell_formula_units_Z   4
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  0.248  0.437  0.890  1.0
  Li  Li1  1  0.252  0.937  0.890  1.0
  Li  Li2  1  0.479  0.272  0.703  1.0
  Li  Li3  1  0.021  0.772  0.703  1.0
  Li  Li4  1  0.735  0.072  0.629  1.0
  Li  Li5  1  0.765  0.572  0.629  1.0
  Li  Li6  1  0.235  0.428  0.371  1.0
  Li  Li7  1  0.265  0.928  0.371  1.0
  Li  Li8  1  0.979  0.228  0.297  1.0
  Li  Li9  1  0.521  0.728  0.297  1.0
  Li  Li10  1  0.748  0.063  0.110  1.0
  Li  Li11  1  0.752  0.563  0.110  1.0
  V  V12  1  0.981  0.236  0.752  1.0
  V  V13  1  0.519  0.736  0.752  1.0
  V  V14  1  0.481  0.264  0.248  1.0
  V  V15  1  0.019  0.764  0.248  1.0
  P  P16  1  0.258  0.063  0.591  1.0
  P  P17  1  0.242  0.563  0.591  1.0
  P  P18  1  0.758  0.437  0.409  1.0
  P  P19  1  0.742  0.937  0.409  1.0
  C  C20  1  0.739  0.394  0.946  1.0
  C  C21  1  0.761  0.894  0.946  1.0
  C  C22  1  0.239  0.106  0.054  1.0
  C  C23  1  0.261  0.606  0.054  1.0
  O  O24  1  0.789  0.036  0.924  1.0
  O  O25  1  0.711  0.536  0.924  1.0
  O  O26  1  0.231  0.220  0.911  1.0
  O  O27  1  0.773  0.363  0.834  1.0
  O  O28  1  0.269  0.720  0.911  1.0
  O  O29  1  0.727  0.863  0.834  1.0
  O  O30  1  0.058  0.061  0.680  1.0
  O  O31  1  0.434  0.081  0.687  1.0
  O  O32  1  0.066  0.581  0.687  1.0
  O  O33  1  0.442  0.561  0.680  1.0
  O  O34  1  0.746  0.306  0.579  1.0
  O  O35  1  0.221  0.403  0.591  1.0
  O  O36  1  0.754  0.806  0.579  1.0
  O  O37  1  0.279  0.903  0.591  1.0
  O  O38  1  0.721  0.097  0.409  1.0
  O  O39  1  0.246  0.194  0.421  1.0
  O  O40  1  0.779  0.597  0.409  1.0
  O  O41  1  0.254  0.694  0.421  1.0
  O  O42  1  0.934  0.419  0.313  1.0
  O  O43  1  0.558  0.439  0.320  1.0
  O  O44  1  0.942  0.939  0.320  1.0
  O  O45  1  0.566  0.919  0.313  1.0
  O  O46  1  0.273  0.137  0.166  1.0
  O  O47  1  0.731  0.280  0.089  1.0
  O  O48  1  0.227  0.637  0.166  1.0
  O  O49  1  0.769  0.780  0.089  1.0
  O  O50  1  0.289  0.464  0.076  1.0
  O  O51  1  0.211  0.964  0.076  1.0
[/CIF]
.
The crystal structure described by Li3VCPO7 crystallizes in the monoclinic P2_1/c space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(2), one O(4), and one O(5) atom to form distorted LiO4 tetrahedra that share corners with three equivalent V(1)O6 octahedra, corners with two equivalent Li(3)O5 trigonal bipyramids, and  an edgeedge with one P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 71-90°. In the second Li site, Li(2) is bonded in a 4-coordinate geometry to one O(2), one O(5), one O(6), and one O(7) atom. In the third Li site, Li(3) is bonded to one O(3), one O(4), one O(5), one O(6), and one O(7) atom to form distorted LiO5 trigonal bipyramids that share corners with two equivalent V(1)O6 octahedra, corners with two equivalent Li(1)O4 tetrahedra, corners with four equivalent P(1)O4 tetrahedra, and  an edgeedge with one V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 63-83°. 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 Li(1)O4 tetrahedra, corners with three equivalent P(1)O4 tetrahedra, corners with two equivalent Li(3)O5 trigonal bipyramids, and  an edgeedge with one Li(3)O5 trigonal bipyramid. C(1) is bonded in a trigonal planar geometry to one O(1), one O(2), and one O(3) atom. P(1) is bonded to one O(4), one O(5), one O(6), and one O(7) atom to form PO4 tetrahedra that share corners with three equivalent V(1)O6 octahedra, corners with four equivalent Li(3)O5 trigonal bipyramids, and  an edgeedge with one Li(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 52-63°. There are seven inequivalent O sites. In the first O site, O(6) is bonded to one Li(2), one Li(3), one V(1), and one P(1) atom to form distorted corner-sharing OLi2VP trigonal pyramids. In the second O site, O(7) is bonded to one Li(2), one Li(3), one V(1), and one P(1) atom to form distorted corner-sharing OLi2VP tetrahedra. In the third O site, O(1) is bonded in a 3-coordinate geometry to one Li(1), one V(1), and one C(1) atom. In the fourth O site, O(2) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), one V(1), and one C(1) atom. In the fifth O site, O(3) is bonded in a 3-coordinate geometry to one Li(3), one V(1), and one C(1) atom. In the sixth O site, O(4) is bonded in a 4-coordinate geometry to one Li(1), one Li(3), one V(1), and one P(1) atom. In the seventh O site, O(5) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), one Li(3), and one P(1) atom. is represented by the CIF card [CIF]
data_Li3VPCO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.535
_cell_length_b   9.693
_cell_length_c   9.737
_cell_angle_alpha   62.336
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   546.253
_cell_formula_units_Z   4
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  0.248  0.437  0.890  1.0
  Li  Li1  1  0.252  0.937  0.890  1.0
  Li  Li2  1  0.479  0.272  0.703  1.0
  Li  Li3  1  0.021  0.772  0.703  1.0
  Li  Li4  1  0.735  0.072  0.629  1.0
  Li  Li5  1  0.765  0.572  0.629  1.0
  Li  Li6  1  0.235  0.428  0.371  1.0
  Li  Li7  1  0.265  0.928  0.371  1.0
  Li  Li8  1  0.979  0.228  0.297  1.0
  Li  Li9  1  0.521  0.728  0.297  1.0
  Li  Li10  1  0.748  0.063  0.110  1.0
  Li  Li11  1  0.752  0.563  0.110  1.0
  V  V12  1  0.981  0.236  0.752  1.0
  V  V13  1  0.519  0.736  0.752  1.0
  V  V14  1  0.481  0.264  0.248  1.0
  V  V15  1  0.019  0.764  0.248  1.0
  P  P16  1  0.258  0.063  0.591  1.0
  P  P17  1  0.242  0.563  0.591  1.0
  P  P18  1  0.758  0.437  0.409  1.0
  P  P19  1  0.742  0.937  0.409  1.0
  C  C20  1  0.739  0.394  0.946  1.0
  C  C21  1  0.761  0.894  0.946  1.0
  C  C22  1  0.239  0.106  0.054  1.0
  C  C23  1  0.261  0.606  0.054  1.0
  O  O24  1  0.789  0.036  0.924  1.0
  O  O25  1  0.711  0.536  0.924  1.0
  O  O26  1  0.231  0.220  0.911  1.0
  O  O27  1  0.773  0.363  0.834  1.0
  O  O28  1  0.269  0.720  0.911  1.0
  O  O29  1  0.727  0.863  0.834  1.0
  O  O30  1  0.058  0.061  0.680  1.0
  O  O31  1  0.434  0.081  0.687  1.0
  O  O32  1  0.066  0.581  0.687  1.0
  O  O33  1  0.442  0.561  0.680  1.0
  O  O34  1  0.746  0.306  0.579  1.0
  O  O35  1  0.221  0.403  0.591  1.0
  O  O36  1  0.754  0.806  0.579  1.0
  O  O37  1  0.279  0.903  0.591  1.0
  O  O38  1  0.721  0.097  0.409  1.0
  O  O39  1  0.246  0.194  0.421  1.0
  O  O40  1  0.779  0.597  0.409  1.0
  O  O41  1  0.254  0.694  0.421  1.0
  O  O42  1  0.934  0.419  0.313  1.0
  O  O43  1  0.558  0.439  0.320  1.0
  O  O44  1  0.942  0.939  0.320  1.0
  O  O45  1  0.566  0.919  0.313  1.0
  O  O46  1  0.273  0.137  0.166  1.0
  O  O47  1  0.731  0.280  0.089  1.0
  O  O48  1  0.227  0.637  0.166  1.0
  O  O49  1  0.769  0.780  0.089  1.0
  O  O50  1  0.289  0.464  0.076  1.0
  O  O51  1  0.211  0.964  0.076  1.0
[/CIF]
.