The compound described by Li3VCPO7 crystallizes in the triclinic P1 space group. There are twelve inequivalent Li sites. In the first Li site, Li(1) is bonded in a 4-coordinate geometry to one O(27), one O(3), one O(8), and one O(9) atom. In the second Li site, Li(2) is bonded in a 4-coordinate geometry to one O(10), one O(28), one O(4), and one O(7) atom. In the third Li site, Li(3) is bonded to one O(11), one O(13), one O(4), one O(5), and one O(7) atom to form distorted LiO5 trigonal bipyramids that share  a cornercorner with one V(2)O6 octahedra,  a cornercorner with one V(4)O6 octahedra,  a cornercorner with one P(3)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra,  an edgeedge with one V(2)O6 octahedra, and  an edgeedge with one Li(4)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 66-89°. In the fourth Li site, Li(4) is bonded to one O(11), one O(14), one O(3), one O(5), and one O(9) atom to form distorted LiO5 trigonal bipyramids that share  a cornercorner with one V(2)O6 octahedra,  a cornercorner with one V(3)O6 octahedra,  a cornercorner with one P(3)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra,  an edgeedge with one V(2)O6 octahedra, and  an edgeedge with one Li(3)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 70-88°. In the fifth Li site, Li(5) is bonded in a 4-coordinate geometry to one O(10), one O(12), one O(13), and one O(4) atom. In the sixth Li site, Li(6) is bonded in a 6-coordinate geometry to one O(1), one O(10), one O(12), one O(16), one O(6), and one O(8) atom. In the seventh Li site, Li(7) is bonded in a 5-coordinate geometry to one O(16), one O(17), one O(22), one O(23), and one O(26) atom. In the eighth Li site, Li(8) is bonded to one O(15), one O(17), one O(20), one O(23), and one O(25) atom to form distorted LiO5 trigonal bipyramids that share  a cornercorner with one V(2)O6 octahedra,  a cornercorner with one V(3)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra,  an edgeedge with one V(3)O6 octahedra, and  an edgeedge with one Li(9)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 66-89°. In the ninth Li site, Li(9) is bonded to one O(15), one O(18), one O(19), one O(24), and one O(25) atom to form distorted LiO5 trigonal bipyramids that share  a cornercorner with one V(2)O6 octahedra,  a cornercorner with one V(4)O6 octahedra,  a cornercorner with one P(2)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra,  an edgeedge with one V(4)O6 octahedra,  an edgeedge with one Li(10)O5 trigonal bipyramid, and  an edgeedge with one Li(8)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 66-87°. In the tenth Li site, Li(10) is bonded to one O(16), one O(18), one O(21), one O(24), and one O(26) atom to form distorted LiO5 trigonal bipyramids that share  a cornercorner with one V(4)O6 octahedra,  a cornercorner with one P(2)O4 tetrahedra, corners with two equivalent P(4)O4 tetrahedra,  an edgeedge with one V(4)O6 octahedra, and  an edgeedge with one Li(9)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 90°. In the eleventh Li site, Li(11) is bonded in a 4-coordinate geometry to one O(19), one O(2), one O(20), and one O(25) atom. In the twelfth Li site, Li(12) is bonded in a 4-coordinate geometry to one O(1), one O(21), one O(22), and one O(26) atom. There are four inequivalent V sites. In the first V site, V(1) is bonded in a 6-coordinate geometry to one O(1), one O(12), one O(14), one O(3), one O(6), and one O(8) atom. In the second V site, V(2) is bonded to one O(11), one O(15), one O(2), one O(5), one O(7), and one O(9) atom to form VO6 octahedra that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra,  a cornercorner with one Li(3)O5 trigonal bipyramid,  a cornercorner with one Li(4)O5 trigonal bipyramid,  a cornercorner with one Li(8)O5 trigonal bipyramid,  a cornercorner with one Li(9)O5 trigonal bipyramid,  an edgeedge with one Li(3)O5 trigonal bipyramid, and  an edgeedge with one Li(4)O5 trigonal bipyramid. In the third V site, V(3) is bonded to one O(14), one O(17), one O(20), one O(22), one O(23), and one O(27) atom to form VO6 octahedra that share  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra,  a cornercorner with one Li(4)O5 trigonal bipyramid,  a cornercorner with one Li(8)O5 trigonal bipyramid, and  an edgeedge with one Li(8)O5 trigonal bipyramid. In the fourth V site, V(4) is bonded to one O(13), one O(18), one O(19), one O(21), one O(24), and one O(28) atom to form VO6 octahedra that share  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra,  a cornercorner with one Li(10)O5 trigonal bipyramid,  a cornercorner with one Li(3)O5 trigonal bipyramid,  a cornercorner with one Li(9)O5 trigonal bipyramid,  an edgeedge with one Li(10)O5 trigonal bipyramid, and  an edgeedge with one Li(9)O5 trigonal bipyramid. There are four inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one O(2), one O(25), and one O(5) atom. In the second C site, C(2) is bonded in a trigonal planar geometry to one O(1), one O(26), and one O(6) atom. In the third C site, C(3) is bonded in a trigonal planar geometry to one O(24), one O(28), and one O(4) atom. In the fourth C site, C(4) is bonded in a trigonal planar geometry to one O(23), one O(27), and one O(3) atom. There are four inequivalent P sites. In the first P site, P(1) is bonded to one O(14), one O(17), one O(8), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one V(2)O6 octahedra, corners with two equivalent V(3)O6 octahedra,  a cornercorner with one Li(8)O5 trigonal bipyramid, and corners with two equivalent Li(4)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 43-64°. In the second P site, P(2) is bonded to one O(10), one O(13), one O(18), and one O(7) atom to form PO4 tetrahedra that share  a cornercorner with one V(2)O6 octahedra, corners with two equivalent V(4)O6 octahedra,  a cornercorner with one Li(10)O5 trigonal bipyramid,  a cornercorner with one Li(9)O5 trigonal bipyramid, and corners with two equivalent Li(3)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 44-61°. In the third P site, P(3) is bonded to one O(11), one O(15), one O(19), and one O(20) atom to form PO4 tetrahedra that share  a cornercorner with one V(3)O6 octahedra,  a cornercorner with one V(4)O6 octahedra, corners with two equivalent V(2)O6 octahedra,  a cornercorner with one Li(3)O5 trigonal bipyramid,  a cornercorner with one Li(4)O5 trigonal bipyramid, corners with two equivalent Li(8)O5 trigonal bipyramids, and corners with two equivalent Li(9)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 44-62°. In the fourth P site, P(4) is bonded to one O(12), one O(16), one O(21), and one O(22) atom to form PO4 tetrahedra that share  a cornercorner with one V(3)O6 octahedra,  a cornercorner with one V(4)O6 octahedra, and corners with two equivalent Li(10)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 45-46°. There are twenty-eight inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 120 degrees geometry to one Li(12), one Li(6), one V(1), and one C(2) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Li(11), one V(2), and one C(1) atom. In the third O site, O(3) is bonded to one Li(1), one Li(4), one V(1), and one C(4) atom to form distorted OLi2VC tetrahedra that share  a cornercorner with one O(12)Li2VP trigonal pyramid, corners with two equivalent O(9)Li2VP trigonal pyramids, and  an edgeedge with one O(14)LiV2P tetrahedra. In the fourth O site, O(4) is bonded to one Li(2), one Li(3), one Li(5), and one C(3) atom to form OLi3C tetrahedra that share  a cornercorner with one O(12)Li2VP trigonal pyramid, corners with two equivalent O(7)Li2VP trigonal pyramids, corners with two equivalent O(10)Li3P trigonal pyramids, and  an edgeedge with one O(13)Li2VP tetrahedra. In the fifth O site, O(5) is bonded in a 1-coordinate geometry to one Li(3), one Li(4), one V(2), and one C(1) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Li(6), one V(1), and one C(2) atom. In the seventh O site, O(7) is bonded to one Li(2), one Li(3), one V(2), and one P(2) atom to form distorted OLi2VP trigonal pyramids that share  a cornercorner with one O(15)Li2VP tetrahedra, corners with two equivalent O(13)Li2VP tetrahedra, corners with two equivalent O(4)Li3C tetrahedra,  a cornercorner with one O(18)Li2VP trigonal pyramid,  a cornercorner with one O(9)Li2VP trigonal pyramid, and  an edgeedge with one O(10)Li3P trigonal pyramid. In the eighth O site, O(8) is bonded in a 4-coordinate geometry to one Li(1), one Li(6), one V(1), and one P(1) atom. In the ninth O site, O(9) is bonded to one Li(1), one Li(4), one V(2), and one P(1) atom to form distorted OLi2VP trigonal pyramids that share  a cornercorner with one O(15)Li2VP tetrahedra, corners with two equivalent O(3)Li2VC tetrahedra, corners with two equivalent O(14)LiV2P tetrahedra, and  a cornercorner with one O(7)Li2VP trigonal pyramid. In the tenth O site, O(10) is bonded to one Li(2), one Li(5), one Li(6), and one P(2) atom to form distorted OLi3P trigonal pyramids that share  a cornercorner with one O(16)Li3P tetrahedra, corners with two equivalent O(13)Li2VP tetrahedra, corners with two equivalent O(4)Li3C tetrahedra,  a cornercorner with one O(18)Li2VP trigonal pyramid,  an edgeedge with one O(12)Li2VP trigonal pyramid, and  an edgeedge with one O(7)Li2VP trigonal pyramid. In the eleventh O site, O(11) is bonded in a distorted see-saw-like geometry to one Li(3), one Li(4), one V(2), and one P(3) atom. In the twelfth O site, O(12) is bonded to one Li(5), one Li(6), one V(1), and one P(4) atom to form distorted OLi2VP trigonal pyramids that share  a cornercorner with one O(3)Li2VC tetrahedra,  a cornercorner with one O(13)Li2VP tetrahedra,  a cornercorner with one O(4)Li3C tetrahedra,  a cornercorner with one O(14)LiV2P tetrahedra, corners with two equivalent O(16)Li3P tetrahedra,  a cornercorner with one O(21)Li2VP trigonal pyramid, and  an edgeedge with one O(10)Li3P trigonal pyramid. In the thirteenth O site, O(13) is bonded to one Li(3), one Li(5), one V(4), and one P(2) atom to form distorted OLi2VP tetrahedra that share  a cornercorner with one O(12)Li2VP trigonal pyramid,  a cornercorner with one O(19)Li2VP trigonal pyramid,  a cornercorner with one O(21)Li2VP trigonal pyramid, corners with two equivalent O(18)Li2VP trigonal pyramids, corners with two equivalent O(7)Li2VP trigonal pyramids, corners with two equivalent O(10)Li3P trigonal pyramids, and  an edgeedge with one O(4)Li3C tetrahedra. In the fourteenth O site, O(14) is bonded to one Li(4), one V(1), one V(3), and one P(1) atom to form distorted OLiV2P tetrahedra that share  a cornercorner with one O(12)Li2VP trigonal pyramid,  a cornercorner with one O(20)Li2VP trigonal pyramid, corners with two equivalent O(9)Li2VP trigonal pyramids, and  an edgeedge with one O(3)Li2VC tetrahedra. In the fifteenth O site, O(15) is bonded to one Li(8), one Li(9), one V(2), and one P(3) atom to form OLi2VP tetrahedra that share  a cornercorner with one O(18)Li2VP trigonal pyramid,  a cornercorner with one O(7)Li2VP trigonal pyramid,  a cornercorner with one O(9)Li2VP trigonal pyramid, corners with two equivalent O(19)Li2VP trigonal pyramids, corners with two equivalent O(20)Li2VP trigonal pyramids, and  an edgeedge with one O(25)Li3C tetrahedra. In the sixteenth O site, O(16) is bonded to one Li(10), one Li(6), one Li(7), and one P(4) atom to form OLi3P tetrahedra that share  a cornercorner with one O(18)Li2VP trigonal pyramid,  a cornercorner with one O(10)Li3P trigonal pyramid, corners with two equivalent O(12)Li2VP trigonal pyramids, corners with two equivalent O(21)Li2VP trigonal pyramids, and  an edgeedge with one O(26)Li3C tetrahedra. In the seventeenth O site, O(17) is bonded in a 4-coordinate geometry to one Li(7), one Li(8), one V(3), and one P(1) atom. In the eighteenth O site, O(18) is bonded to one Li(10), one Li(9), one V(4), and one P(2) atom to form distorted OLi2VP trigonal pyramids that share  a cornercorner with one O(15)Li2VP tetrahedra,  a cornercorner with one O(25)Li3C tetrahedra,  a cornercorner with one O(26)Li3C tetrahedra,  a cornercorner with one O(16)Li3P tetrahedra, corners with two equivalent O(13)Li2VP tetrahedra,  a cornercorner with one O(7)Li2VP trigonal pyramid,  a cornercorner with one O(10)Li3P trigonal pyramid,  an edgeedge with one O(19)Li2VP trigonal pyramid, and  an edgeedge with one O(21)Li2VP trigonal pyramid. In the nineteenth O site, O(19) is bonded to one Li(11), one Li(9), one V(4), and one P(3) atom to form distorted OLi2VP trigonal pyramids that share  a cornercorner with one O(13)Li2VP tetrahedra, corners with two equivalent O(15)Li2VP tetrahedra, corners with two equivalent O(25)Li3C tetrahedra,  a cornercorner with one O(21)Li2VP trigonal pyramid,  an edgeedge with one O(18)Li2VP trigonal pyramid, and  an edgeedge with one O(20)Li2VP trigonal pyramid. In the twentieth O site, O(20) is bonded to one Li(11), one Li(8), one V(3), and one P(3) atom to form distorted OLi2VP trigonal pyramids that share  a cornercorner with one O(14)LiV2P tetrahedra, corners with two equivalent O(15)Li2VP tetrahedra, corners with two equivalent O(25)Li3C tetrahedra, and  an edgeedge with one O(19)Li2VP trigonal pyramid. In the twenty-first O site, O(21) is bonded to one Li(10), one Li(12), one V(4), and one P(4) atom to form distorted OLi2VP trigonal pyramids that share  a cornercorner with one O(13)Li2VP tetrahedra, corners with two equivalent O(26)Li3C tetrahedra, corners with two equivalent O(16)Li3P tetrahedra,  a cornercorner with one O(12)Li2VP trigonal pyramid,  a cornercorner with one O(19)Li2VP trigonal pyramid, and  an edgeedge with one O(18)Li2VP trigonal pyramid. In the twenty-second O site, O(22) is bonded in a 4-coordinate geometry to one Li(12), one Li(7), one V(3), and one P(4) atom. In the twenty-third O site, O(23) is bonded in a 1-coordinate geometry to one Li(7), one Li(8), one V(3), and one C(4) atom. In the twenty-fourth O site, O(24) is bonded in a 1-coordinate geometry to one Li(10), one Li(9), one V(4), and one C(3) atom. In the twenty-fifth O site, O(25) is bonded to one Li(11), one Li(8), one Li(9), and one C(1) atom to form a mixture of edge and corner-sharing OLi3C tetrahedra. In the twenty-sixth O site, O(26) is bonded to one Li(10), one Li(12), one Li(7), and one C(2) atom to form distorted OLi3C tetrahedra that share  a cornercorner with one O(18)Li2VP trigonal pyramid, corners with two equivalent O(21)Li2VP trigonal pyramids, and  an edgeedge with one O(16)Li3P tetrahedra. In the twenty-seventh O site, O(27) is bonded in a 3-coordinate geometry to one Li(1), one V(3), and one C(4) atom. In the twenty-eighth O site, O(28) is bonded in a 3-coordinate geometry to one Li(2), one V(4), and one C(3) atom. is represented by the CIF file [CIF]
data_Li3VPCO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.986
_cell_length_b   8.511
_cell_length_c   13.242
_cell_angle_alpha   89.116
_cell_angle_beta   89.662
_cell_angle_gamma   85.074
_symmetry_Int_Tables_number   1
_cell_volume   559.743
_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  0.772  0.097  0.872  1.0
  Li  Li1  1  0.774  0.101  0.370  1.0
  Li  Li2  1  0.248  0.281  0.481  1.0
  Li  Li3  1  0.254  0.277  0.758  1.0
  Li  Li4  1  0.234  0.287  0.264  1.0
  Li  Li5  1  0.775  0.353  0.134  1.0
  Li  Li6  1  0.754  0.718  0.022  1.0
  Li  Li7  1  0.750  0.716  0.733  1.0
  Li  Li8  1  0.745  0.721  0.509  1.0
  Li  Li9  1  0.750  0.717  0.235  1.0
  Li  Li10  1  0.226  0.901  0.622  1.0
  Li  Li11  1  0.235  0.895  0.130  1.0
  V  V12  1  0.243  0.260  0.008  1.0
  V  V13  1  0.790  0.328  0.624  1.0
  V  V14  1  0.205  0.670  0.875  1.0
  V  V15  1  0.207  0.671  0.375  1.0
  P  P16  1  0.721  0.410  0.877  1.0
  P  P17  1  0.721  0.409  0.373  1.0
  P  P18  1  0.278  0.589  0.625  1.0
  P  P19  1  0.279  0.589  0.126  1.0
  C  C20  1  0.692  0.035  0.626  1.0
  C  C21  1  0.716  0.041  0.117  1.0
  C  C22  1  0.307  0.965  0.375  1.0
  C  C23  1  0.305  0.962  0.874  1.0
  O  O24  1  0.968  0.069  0.113  1.0
  O  O25  1  0.939  0.073  0.627  1.0
  O  O26  1  0.362  0.110  0.878  1.0
  O  O27  1  0.364  0.110  0.374  1.0
  O  O28  1  0.499  0.149  0.627  1.0
  O  O29  1  0.530  0.158  0.116  1.0
  O  O30  1  0.828  0.307  0.466  1.0
  O  O31  1  0.833  0.313  0.969  1.0
  O  O32  1  0.814  0.307  0.785  1.0
  O  O33  1  0.820  0.309  0.282  1.0
  O  O34  1  0.176  0.423  0.628  1.0
  O  O35  1  0.174  0.422  0.130  1.0
  O  O36  1  0.405  0.432  0.376  1.0
  O  O37  1  0.404  0.426  0.885  1.0
  O  O38  1  0.593  0.568  0.624  1.0
  O  O39  1  0.591  0.574  0.125  1.0
  O  O40  1  0.816  0.578  0.871  1.0
  O  O41  1  0.822  0.576  0.374  1.0
  O  O42  1  0.172  0.692  0.534  1.0
  O  O43  1  0.175  0.692  0.716  1.0
  O  O44  1  0.170  0.692  0.216  1.0
  O  O45  1  0.167  0.689  0.033  1.0
  O  O46  1  0.498  0.851  0.872  1.0
  O  O47  1  0.499  0.850  0.377  1.0
  O  O48  1  0.635  0.889  0.624  1.0
  O  O49  1  0.645  0.897  0.125  1.0
  O  O50  1  0.059  0.926  0.873  1.0
  O  O51  1  0.060  0.927  0.374  1.0
[/CIF]
.
The compound described by Li3VCPO7 crystallizes in the triclinic P1 space group. There are twelve inequivalent Li sites. In the first Li site, Li(1) is bonded in a 4-coordinate geometry to one O(27), one O(3), one O(8), and one O(9) atom. In the second Li site, Li(2) is bonded in a 4-coordinate geometry to one O(10), one O(28), one O(4), and one O(7) atom. In the third Li site, Li(3) is bonded to one O(11), one O(13), one O(4), one O(5), and one O(7) atom to form distorted LiO5 trigonal bipyramids that share  a cornercorner with one V(2)O6 octahedra,  a cornercorner with one V(4)O6 octahedra,  a cornercorner with one P(3)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra,  an edgeedge with one V(2)O6 octahedra, and  an edgeedge with one Li(4)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 66-89°. In the fourth Li site, Li(4) is bonded to one O(11), one O(14), one O(3), one O(5), and one O(9) atom to form distorted LiO5 trigonal bipyramids that share  a cornercorner with one V(2)O6 octahedra,  a cornercorner with one V(3)O6 octahedra,  a cornercorner with one P(3)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra,  an edgeedge with one V(2)O6 octahedra, and  an edgeedge with one Li(3)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 70-88°. In the fifth Li site, Li(5) is bonded in a 4-coordinate geometry to one O(10), one O(12), one O(13), and one O(4) atom. In the sixth Li site, Li(6) is bonded in a 6-coordinate geometry to one O(1), one O(10), one O(12), one O(16), one O(6), and one O(8) atom. In the seventh Li site, Li(7) is bonded in a 5-coordinate geometry to one O(16), one O(17), one O(22), one O(23), and one O(26) atom. In the eighth Li site, Li(8) is bonded to one O(15), one O(17), one O(20), one O(23), and one O(25) atom to form distorted LiO5 trigonal bipyramids that share  a cornercorner with one V(2)O6 octahedra,  a cornercorner with one V(3)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra,  an edgeedge with one V(3)O6 octahedra, and  an edgeedge with one Li(9)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 66-89°. In the ninth Li site, Li(9) is bonded to one O(15), one O(18), one O(19), one O(24), and one O(25) atom to form distorted LiO5 trigonal bipyramids that share  a cornercorner with one V(2)O6 octahedra,  a cornercorner with one V(4)O6 octahedra,  a cornercorner with one P(2)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra,  an edgeedge with one V(4)O6 octahedra,  an edgeedge with one Li(10)O5 trigonal bipyramid, and  an edgeedge with one Li(8)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 66-87°. In the tenth Li site, Li(10) is bonded to one O(16), one O(18), one O(21), one O(24), and one O(26) atom to form distorted LiO5 trigonal bipyramids that share  a cornercorner with one V(4)O6 octahedra,  a cornercorner with one P(2)O4 tetrahedra, corners with two equivalent P(4)O4 tetrahedra,  an edgeedge with one V(4)O6 octahedra, and  an edgeedge with one Li(9)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 90°. In the eleventh Li site, Li(11) is bonded in a 4-coordinate geometry to one O(19), one O(2), one O(20), and one O(25) atom. In the twelfth Li site, Li(12) is bonded in a 4-coordinate geometry to one O(1), one O(21), one O(22), and one O(26) atom. There are four inequivalent V sites. In the first V site, V(1) is bonded in a 6-coordinate geometry to one O(1), one O(12), one O(14), one O(3), one O(6), and one O(8) atom. In the second V site, V(2) is bonded to one O(11), one O(15), one O(2), one O(5), one O(7), and one O(9) atom to form VO6 octahedra that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra,  a cornercorner with one Li(3)O5 trigonal bipyramid,  a cornercorner with one Li(4)O5 trigonal bipyramid,  a cornercorner with one Li(8)O5 trigonal bipyramid,  a cornercorner with one Li(9)O5 trigonal bipyramid,  an edgeedge with one Li(3)O5 trigonal bipyramid, and  an edgeedge with one Li(4)O5 trigonal bipyramid. In the third V site, V(3) is bonded to one O(14), one O(17), one O(20), one O(22), one O(23), and one O(27) atom to form VO6 octahedra that share  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra,  a cornercorner with one Li(4)O5 trigonal bipyramid,  a cornercorner with one Li(8)O5 trigonal bipyramid, and  an edgeedge with one Li(8)O5 trigonal bipyramid. In the fourth V site, V(4) is bonded to one O(13), one O(18), one O(19), one O(21), one O(24), and one O(28) atom to form VO6 octahedra that share  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra,  a cornercorner with one Li(10)O5 trigonal bipyramid,  a cornercorner with one Li(3)O5 trigonal bipyramid,  a cornercorner with one Li(9)O5 trigonal bipyramid,  an edgeedge with one Li(10)O5 trigonal bipyramid, and  an edgeedge with one Li(9)O5 trigonal bipyramid. There are four inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one O(2), one O(25), and one O(5) atom. In the second C site, C(2) is bonded in a trigonal planar geometry to one O(1), one O(26), and one O(6) atom. In the third C site, C(3) is bonded in a trigonal planar geometry to one O(24), one O(28), and one O(4) atom. In the fourth C site, C(4) is bonded in a trigonal planar geometry to one O(23), one O(27), and one O(3) atom. There are four inequivalent P sites. In the first P site, P(1) is bonded to one O(14), one O(17), one O(8), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one V(2)O6 octahedra, corners with two equivalent V(3)O6 octahedra,  a cornercorner with one Li(8)O5 trigonal bipyramid, and corners with two equivalent Li(4)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 43-64°. In the second P site, P(2) is bonded to one O(10), one O(13), one O(18), and one O(7) atom to form PO4 tetrahedra that share  a cornercorner with one V(2)O6 octahedra, corners with two equivalent V(4)O6 octahedra,  a cornercorner with one Li(10)O5 trigonal bipyramid,  a cornercorner with one Li(9)O5 trigonal bipyramid, and corners with two equivalent Li(3)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 44-61°. In the third P site, P(3) is bonded to one O(11), one O(15), one O(19), and one O(20) atom to form PO4 tetrahedra that share  a cornercorner with one V(3)O6 octahedra,  a cornercorner with one V(4)O6 octahedra, corners with two equivalent V(2)O6 octahedra,  a cornercorner with one Li(3)O5 trigonal bipyramid,  a cornercorner with one Li(4)O5 trigonal bipyramid, corners with two equivalent Li(8)O5 trigonal bipyramids, and corners with two equivalent Li(9)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 44-62°. In the fourth P site, P(4) is bonded to one O(12), one O(16), one O(21), and one O(22) atom to form PO4 tetrahedra that share  a cornercorner with one V(3)O6 octahedra,  a cornercorner with one V(4)O6 octahedra, and corners with two equivalent Li(10)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 45-46°. There are twenty-eight inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 120 degrees geometry to one Li(12), one Li(6), one V(1), and one C(2) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Li(11), one V(2), and one C(1) atom. In the third O site, O(3) is bonded to one Li(1), one Li(4), one V(1), and one C(4) atom to form distorted OLi2VC tetrahedra that share  a cornercorner with one O(12)Li2VP trigonal pyramid, corners with two equivalent O(9)Li2VP trigonal pyramids, and  an edgeedge with one O(14)LiV2P tetrahedra. In the fourth O site, O(4) is bonded to one Li(2), one Li(3), one Li(5), and one C(3) atom to form OLi3C tetrahedra that share  a cornercorner with one O(12)Li2VP trigonal pyramid, corners with two equivalent O(7)Li2VP trigonal pyramids, corners with two equivalent O(10)Li3P trigonal pyramids, and  an edgeedge with one O(13)Li2VP tetrahedra. In the fifth O site, O(5) is bonded in a 1-coordinate geometry to one Li(3), one Li(4), one V(2), and one C(1) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Li(6), one V(1), and one C(2) atom. In the seventh O site, O(7) is bonded to one Li(2), one Li(3), one V(2), and one P(2) atom to form distorted OLi2VP trigonal pyramids that share  a cornercorner with one O(15)Li2VP tetrahedra, corners with two equivalent O(13)Li2VP tetrahedra, corners with two equivalent O(4)Li3C tetrahedra,  a cornercorner with one O(18)Li2VP trigonal pyramid,  a cornercorner with one O(9)Li2VP trigonal pyramid, and  an edgeedge with one O(10)Li3P trigonal pyramid. In the eighth O site, O(8) is bonded in a 4-coordinate geometry to one Li(1), one Li(6), one V(1), and one P(1) atom. In the ninth O site, O(9) is bonded to one Li(1), one Li(4), one V(2), and one P(1) atom to form distorted OLi2VP trigonal pyramids that share  a cornercorner with one O(15)Li2VP tetrahedra, corners with two equivalent O(3)Li2VC tetrahedra, corners with two equivalent O(14)LiV2P tetrahedra, and  a cornercorner with one O(7)Li2VP trigonal pyramid. In the tenth O site, O(10) is bonded to one Li(2), one Li(5), one Li(6), and one P(2) atom to form distorted OLi3P trigonal pyramids that share  a cornercorner with one O(16)Li3P tetrahedra, corners with two equivalent O(13)Li2VP tetrahedra, corners with two equivalent O(4)Li3C tetrahedra,  a cornercorner with one O(18)Li2VP trigonal pyramid,  an edgeedge with one O(12)Li2VP trigonal pyramid, and  an edgeedge with one O(7)Li2VP trigonal pyramid. In the eleventh O site, O(11) is bonded in a distorted see-saw-like geometry to one Li(3), one Li(4), one V(2), and one P(3) atom. In the twelfth O site, O(12) is bonded to one Li(5), one Li(6), one V(1), and one P(4) atom to form distorted OLi2VP trigonal pyramids that share  a cornercorner with one O(3)Li2VC tetrahedra,  a cornercorner with one O(13)Li2VP tetrahedra,  a cornercorner with one O(4)Li3C tetrahedra,  a cornercorner with one O(14)LiV2P tetrahedra, corners with two equivalent O(16)Li3P tetrahedra,  a cornercorner with one O(21)Li2VP trigonal pyramid, and  an edgeedge with one O(10)Li3P trigonal pyramid. In the thirteenth O site, O(13) is bonded to one Li(3), one Li(5), one V(4), and one P(2) atom to form distorted OLi2VP tetrahedra that share  a cornercorner with one O(12)Li2VP trigonal pyramid,  a cornercorner with one O(19)Li2VP trigonal pyramid,  a cornercorner with one O(21)Li2VP trigonal pyramid, corners with two equivalent O(18)Li2VP trigonal pyramids, corners with two equivalent O(7)Li2VP trigonal pyramids, corners with two equivalent O(10)Li3P trigonal pyramids, and  an edgeedge with one O(4)Li3C tetrahedra. In the fourteenth O site, O(14) is bonded to one Li(4), one V(1), one V(3), and one P(1) atom to form distorted OLiV2P tetrahedra that share  a cornercorner with one O(12)Li2VP trigonal pyramid,  a cornercorner with one O(20)Li2VP trigonal pyramid, corners with two equivalent O(9)Li2VP trigonal pyramids, and  an edgeedge with one O(3)Li2VC tetrahedra. In the fifteenth O site, O(15) is bonded to one Li(8), one Li(9), one V(2), and one P(3) atom to form OLi2VP tetrahedra that share  a cornercorner with one O(18)Li2VP trigonal pyramid,  a cornercorner with one O(7)Li2VP trigonal pyramid,  a cornercorner with one O(9)Li2VP trigonal pyramid, corners with two equivalent O(19)Li2VP trigonal pyramids, corners with two equivalent O(20)Li2VP trigonal pyramids, and  an edgeedge with one O(25)Li3C tetrahedra. In the sixteenth O site, O(16) is bonded to one Li(10), one Li(6), one Li(7), and one P(4) atom to form OLi3P tetrahedra that share  a cornercorner with one O(18)Li2VP trigonal pyramid,  a cornercorner with one O(10)Li3P trigonal pyramid, corners with two equivalent O(12)Li2VP trigonal pyramids, corners with two equivalent O(21)Li2VP trigonal pyramids, and  an edgeedge with one O(26)Li3C tetrahedra. In the seventeenth O site, O(17) is bonded in a 4-coordinate geometry to one Li(7), one Li(8), one V(3), and one P(1) atom. In the eighteenth O site, O(18) is bonded to one Li(10), one Li(9), one V(4), and one P(2) atom to form distorted OLi2VP trigonal pyramids that share  a cornercorner with one O(15)Li2VP tetrahedra,  a cornercorner with one O(25)Li3C tetrahedra,  a cornercorner with one O(26)Li3C tetrahedra,  a cornercorner with one O(16)Li3P tetrahedra, corners with two equivalent O(13)Li2VP tetrahedra,  a cornercorner with one O(7)Li2VP trigonal pyramid,  a cornercorner with one O(10)Li3P trigonal pyramid,  an edgeedge with one O(19)Li2VP trigonal pyramid, and  an edgeedge with one O(21)Li2VP trigonal pyramid. In the nineteenth O site, O(19) is bonded to one Li(11), one Li(9), one V(4), and one P(3) atom to form distorted OLi2VP trigonal pyramids that share  a cornercorner with one O(13)Li2VP tetrahedra, corners with two equivalent O(15)Li2VP tetrahedra, corners with two equivalent O(25)Li3C tetrahedra,  a cornercorner with one O(21)Li2VP trigonal pyramid,  an edgeedge with one O(18)Li2VP trigonal pyramid, and  an edgeedge with one O(20)Li2VP trigonal pyramid. In the twentieth O site, O(20) is bonded to one Li(11), one Li(8), one V(3), and one P(3) atom to form distorted OLi2VP trigonal pyramids that share  a cornercorner with one O(14)LiV2P tetrahedra, corners with two equivalent O(15)Li2VP tetrahedra, corners with two equivalent O(25)Li3C tetrahedra, and  an edgeedge with one O(19)Li2VP trigonal pyramid. In the twenty-first O site, O(21) is bonded to one Li(10), one Li(12), one V(4), and one P(4) atom to form distorted OLi2VP trigonal pyramids that share  a cornercorner with one O(13)Li2VP tetrahedra, corners with two equivalent O(26)Li3C tetrahedra, corners with two equivalent O(16)Li3P tetrahedra,  a cornercorner with one O(12)Li2VP trigonal pyramid,  a cornercorner with one O(19)Li2VP trigonal pyramid, and  an edgeedge with one O(18)Li2VP trigonal pyramid. In the twenty-second O site, O(22) is bonded in a 4-coordinate geometry to one Li(12), one Li(7), one V(3), and one P(4) atom. In the twenty-third O site, O(23) is bonded in a 1-coordinate geometry to one Li(7), one Li(8), one V(3), and one C(4) atom. In the twenty-fourth O site, O(24) is bonded in a 1-coordinate geometry to one Li(10), one Li(9), one V(4), and one C(3) atom. In the twenty-fifth O site, O(25) is bonded to one Li(11), one Li(8), one Li(9), and one C(1) atom to form a mixture of edge and corner-sharing OLi3C tetrahedra. In the twenty-sixth O site, O(26) is bonded to one Li(10), one Li(12), one Li(7), and one C(2) atom to form distorted OLi3C tetrahedra that share  a cornercorner with one O(18)Li2VP trigonal pyramid, corners with two equivalent O(21)Li2VP trigonal pyramids, and  an edgeedge with one O(16)Li3P tetrahedra. In the twenty-seventh O site, O(27) is bonded in a 3-coordinate geometry to one Li(1), one V(3), and one C(4) atom. In the twenty-eighth O site, O(28) is bonded in a 3-coordinate geometry to one Li(2), one V(4), and one C(3) atom. is represented by the CIF file [CIF]
data_Li3VPCO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.986
_cell_length_b   8.511
_cell_length_c   13.242
_cell_angle_alpha   89.116
_cell_angle_beta   89.662
_cell_angle_gamma   85.074
_symmetry_Int_Tables_number   1
_cell_volume   559.743
_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  0.772  0.097  0.872  1.0
  Li  Li1  1  0.774  0.101  0.370  1.0
  Li  Li2  1  0.248  0.281  0.481  1.0
  Li  Li3  1  0.254  0.277  0.758  1.0
  Li  Li4  1  0.234  0.287  0.264  1.0
  Li  Li5  1  0.775  0.353  0.134  1.0
  Li  Li6  1  0.754  0.718  0.022  1.0
  Li  Li7  1  0.750  0.716  0.733  1.0
  Li  Li8  1  0.745  0.721  0.509  1.0
  Li  Li9  1  0.750  0.717  0.235  1.0
  Li  Li10  1  0.226  0.901  0.622  1.0
  Li  Li11  1  0.235  0.895  0.130  1.0
  V  V12  1  0.243  0.260  0.008  1.0
  V  V13  1  0.790  0.328  0.624  1.0
  V  V14  1  0.205  0.670  0.875  1.0
  V  V15  1  0.207  0.671  0.375  1.0
  P  P16  1  0.721  0.410  0.877  1.0
  P  P17  1  0.721  0.409  0.373  1.0
  P  P18  1  0.278  0.589  0.625  1.0
  P  P19  1  0.279  0.589  0.126  1.0
  C  C20  1  0.692  0.035  0.626  1.0
  C  C21  1  0.716  0.041  0.117  1.0
  C  C22  1  0.307  0.965  0.375  1.0
  C  C23  1  0.305  0.962  0.874  1.0
  O  O24  1  0.968  0.069  0.113  1.0
  O  O25  1  0.939  0.073  0.627  1.0
  O  O26  1  0.362  0.110  0.878  1.0
  O  O27  1  0.364  0.110  0.374  1.0
  O  O28  1  0.499  0.149  0.627  1.0
  O  O29  1  0.530  0.158  0.116  1.0
  O  O30  1  0.828  0.307  0.466  1.0
  O  O31  1  0.833  0.313  0.969  1.0
  O  O32  1  0.814  0.307  0.785  1.0
  O  O33  1  0.820  0.309  0.282  1.0
  O  O34  1  0.176  0.423  0.628  1.0
  O  O35  1  0.174  0.422  0.130  1.0
  O  O36  1  0.405  0.432  0.376  1.0
  O  O37  1  0.404  0.426  0.885  1.0
  O  O38  1  0.593  0.568  0.624  1.0
  O  O39  1  0.591  0.574  0.125  1.0
  O  O40  1  0.816  0.578  0.871  1.0
  O  O41  1  0.822  0.576  0.374  1.0
  O  O42  1  0.172  0.692  0.534  1.0
  O  O43  1  0.175  0.692  0.716  1.0
  O  O44  1  0.170  0.692  0.216  1.0
  O  O45  1  0.167  0.689  0.033  1.0
  O  O46  1  0.498  0.851  0.872  1.0
  O  O47  1  0.499  0.850  0.377  1.0
  O  O48  1  0.635  0.889  0.624  1.0
  O  O49  1  0.645  0.897  0.125  1.0
  O  O50  1  0.059  0.926  0.873  1.0
  O  O51  1  0.060  0.927  0.374  1.0
[/CIF]
.