The material described by Li3VCPO7 crystallizes in the monoclinic P2_1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(3), one O(4), and two equivalent O(2) atoms to form distorted LiO5 trigonal bipyramids that share corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent Li(1)O5 trigonal bipyramids,  an edgeedge with one V(1)O6 octahedra, and  a faceface with one V(1)O6 octahedra. In the second Li site, Li(2) is bonded in a 5-coordinate geometry to one O(1), one O(2), one O(3), one O(4), and one O(6) atom. In the third Li site, Li(3) is bonded in a trigonal non-coplanar geometry to one O(5), one O(6), and one O(7) atom. V(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(7) atom to form distorted VO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra,  an edgeedge with one Li(1)O5 trigonal bipyramid, and  a faceface with one Li(1)O5 trigonal bipyramid. C(1) is bonded in a trigonal planar geometry to one O(1), one O(2), and one O(5) atom. P(1) is bonded to one O(3), one O(4), one O(6), and one O(7) atom to form PO4 tetrahedra that share corners with three equivalent V(1)O6 octahedra and corners with two equivalent Li(1)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 44-47°. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Li(2), one V(1), and one C(1) atom. In the second O site, O(2) is bonded to one Li(2), two equivalent Li(1), one V(1), and one C(1) atom to form distorted OLi3VC trigonal bipyramids that share corners with two equivalent O(2)Li3VC trigonal bipyramids, edges with two equivalent O(3)Li2VP trigonal pyramids, and edges with two equivalent O(4)Li2VP trigonal pyramids. In the third O site, O(3) is bonded to one Li(1), one Li(2), one V(1), and one P(1) atom to form distorted OLi2VP trigonal pyramids that share corners with two equivalent O(4)Li2VP trigonal pyramids, edges with two equivalent O(2)Li3VC trigonal bipyramids, and  an edgeedge with one O(4)Li2VP trigonal pyramid. In the fourth O site, O(4) is bonded to one Li(1), one Li(2), one V(1), and one P(1) atom to form distorted OLi2VP trigonal pyramids that share corners with two equivalent O(3)Li2VP trigonal pyramids, edges with two equivalent O(2)Li3VC trigonal bipyramids, and  an edgeedge with one O(3)Li2VP trigonal pyramid. In the fifth O site, O(5) 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(6) is bonded in a distorted trigonal planar geometry to one Li(2), one Li(3), and one P(1) atom. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one Li(3), one V(1), and one P(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li3VPCO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.204
_cell_length_b   6.703
_cell_length_c   8.349
_cell_angle_alpha   90.003
_cell_angle_beta   87.601
_cell_angle_gamma   89.998
_symmetry_Int_Tables_number   1
_cell_volume   291.005
_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  0.048  0.513  0.995  1.0
  Li  Li1  1  0.952  0.013  0.005  1.0
  Li  Li2  1  0.414  0.233  0.162  1.0
  Li  Li3  1  0.587  0.733  0.838  1.0
  Li  Li4  1  0.428  0.354  0.501  1.0
  Li  Li5  1  0.572  0.854  0.499  1.0
  V  V6  1  0.933  0.249  0.734  1.0
  V  V7  1  0.066  0.749  0.266  1.0
  P  P8  1  0.960  0.251  0.324  1.0
  P  P9  1  0.040  0.751  0.676  1.0
  C  C10  1  0.528  0.742  0.147  1.0
  C  C11  1  0.472  0.242  0.853  1.0
  O  O12  1  0.342  0.729  0.047  1.0
  O  O13  1  0.658  0.229  0.953  1.0
  O  O14  1  0.764  0.754  0.092  1.0
  O  O15  1  0.236  0.253  0.908  1.0
  O  O16  1  0.074  0.068  0.228  1.0
  O  O17  1  0.926  0.568  0.772  1.0
  O  O18  1  0.069  0.433  0.225  1.0
  O  O19  1  0.931  0.933  0.775  1.0
  O  O20  1  0.471  0.746  0.299  1.0
  O  O21  1  0.528  0.246  0.701  1.0
  O  O22  1  0.663  0.244  0.336  1.0
  O  O23  1  0.337  0.744  0.664  1.0
  O  O24  1  0.078  0.260  0.491  1.0
  O  O25  1  0.922  0.760  0.509  1.0
[/CIF]
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The material described by Li3VCPO7 crystallizes in the monoclinic P2_1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(3), one O(4), and two equivalent O(2) atoms to form distorted LiO5 trigonal bipyramids that share corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent Li(1)O5 trigonal bipyramids,  an edgeedge with one V(1)O6 octahedra, and  a faceface with one V(1)O6 octahedra. In the second Li site, Li(2) is bonded in a 5-coordinate geometry to one O(1), one O(2), one O(3), one O(4), and one O(6) atom. In the third Li site, Li(3) is bonded in a trigonal non-coplanar geometry to one O(5), one O(6), and one O(7) atom. V(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(7) atom to form distorted VO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra,  an edgeedge with one Li(1)O5 trigonal bipyramid, and  a faceface with one Li(1)O5 trigonal bipyramid. C(1) is bonded in a trigonal planar geometry to one O(1), one O(2), and one O(5) atom. P(1) is bonded to one O(3), one O(4), one O(6), and one O(7) atom to form PO4 tetrahedra that share corners with three equivalent V(1)O6 octahedra and corners with two equivalent Li(1)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 44-47°. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Li(2), one V(1), and one C(1) atom. In the second O site, O(2) is bonded to one Li(2), two equivalent Li(1), one V(1), and one C(1) atom to form distorted OLi3VC trigonal bipyramids that share corners with two equivalent O(2)Li3VC trigonal bipyramids, edges with two equivalent O(3)Li2VP trigonal pyramids, and edges with two equivalent O(4)Li2VP trigonal pyramids. In the third O site, O(3) is bonded to one Li(1), one Li(2), one V(1), and one P(1) atom to form distorted OLi2VP trigonal pyramids that share corners with two equivalent O(4)Li2VP trigonal pyramids, edges with two equivalent O(2)Li3VC trigonal bipyramids, and  an edgeedge with one O(4)Li2VP trigonal pyramid. In the fourth O site, O(4) is bonded to one Li(1), one Li(2), one V(1), and one P(1) atom to form distorted OLi2VP trigonal pyramids that share corners with two equivalent O(3)Li2VP trigonal pyramids, edges with two equivalent O(2)Li3VC trigonal bipyramids, and  an edgeedge with one O(3)Li2VP trigonal pyramid. In the fifth O site, O(5) 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(6) is bonded in a distorted trigonal planar geometry to one Li(2), one Li(3), and one P(1) atom. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one Li(3), one V(1), and one P(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li3VPCO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.204
_cell_length_b   6.703
_cell_length_c   8.349
_cell_angle_alpha   90.003
_cell_angle_beta   87.601
_cell_angle_gamma   89.998
_symmetry_Int_Tables_number   1
_cell_volume   291.005
_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  0.048  0.513  0.995  1.0
  Li  Li1  1  0.952  0.013  0.005  1.0
  Li  Li2  1  0.414  0.233  0.162  1.0
  Li  Li3  1  0.587  0.733  0.838  1.0
  Li  Li4  1  0.428  0.354  0.501  1.0
  Li  Li5  1  0.572  0.854  0.499  1.0
  V  V6  1  0.933  0.249  0.734  1.0
  V  V7  1  0.066  0.749  0.266  1.0
  P  P8  1  0.960  0.251  0.324  1.0
  P  P9  1  0.040  0.751  0.676  1.0
  C  C10  1  0.528  0.742  0.147  1.0
  C  C11  1  0.472  0.242  0.853  1.0
  O  O12  1  0.342  0.729  0.047  1.0
  O  O13  1  0.658  0.229  0.953  1.0
  O  O14  1  0.764  0.754  0.092  1.0
  O  O15  1  0.236  0.253  0.908  1.0
  O  O16  1  0.074  0.068  0.228  1.0
  O  O17  1  0.926  0.568  0.772  1.0
  O  O18  1  0.069  0.433  0.225  1.0
  O  O19  1  0.931  0.933  0.775  1.0
  O  O20  1  0.471  0.746  0.299  1.0
  O  O21  1  0.528  0.246  0.701  1.0
  O  O22  1  0.663  0.244  0.336  1.0
  O  O23  1  0.337  0.744  0.664  1.0
  O  O24  1  0.078  0.260  0.491  1.0
  O  O25  1  0.922  0.760  0.509  1.0
[/CIF]
.