The structure 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 5-coordinate geometry to one O(2), one O(23), one O(28), one O(7), and one O(8) atom. In the second Li site, Li(2) is bonded in a 4-coordinate geometry to one O(10), one O(26), one O(5), and one O(9) atom. In the third Li site, Li(3) is bonded to one O(10), one O(11), one O(12), one O(2), and one O(4) atom to form distorted LiO5 trigonal bipyramids that share  a cornercorner with one Li(6)O6 octahedra,  a cornercorner with one V(2)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra,  an edgeedge with one V(3)O6 octahedra, and edges with two equivalent V(1)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 68-89°. In the fourth Li site, Li(4) is bonded to one O(13), one O(14), one O(5), one O(6), and one O(7) atom to form distorted LiO5 trigonal bipyramids that share  a cornercorner with one V(3)O6 octahedra,  a cornercorner with one V(4)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra,  an edgeedge with one V(2)O6 octahedra, and edges with two equivalent Li(5)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 66-88°. In the fifth Li site, Li(5) is bonded to one O(13), one O(14), one O(5), one O(6), and one O(8) atom to form distorted LiO5 trigonal bipyramids that share  a cornercorner with one V(3)O6 octahedra,  a cornercorner with one V(4)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra,  an edgeedge with one V(2)O6 octahedra, and edges with two equivalent Li(4)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 67-90°. In the sixth Li site, Li(6) is bonded to one O(12), one O(18), one O(19), one O(20), one O(23), and one O(26) atom to form distorted LiO6 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(7)O5 trigonal bipyramid,  a cornercorner with one Li(8)O5 trigonal bipyramid,  a cornercorner with one V(1)O5 trigonal bipyramid,  an edgeedge with one Li(10)O5 trigonal bipyramid, and  an edgeedge with one Li(9)O5 trigonal bipyramid. In the seventh Li site, Li(7) is bonded to one O(15), one O(16), one O(21), one O(23), and one O(24) atom to form LiO5 trigonal bipyramids that share  a cornercorner with one Li(6)O6 octahedra,  a cornercorner with one V(2)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra,  an edgeedge with one V(4)O6 octahedra, and edges with two equivalent Li(8)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 66-90°. In the eighth Li site, Li(8) is bonded to one O(15), one O(16), one O(22), one O(23), and one O(24) atom to form distorted LiO5 trigonal bipyramids that share  a cornercorner with one Li(6)O6 octahedra,  a cornercorner with one V(2)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra,  an edgeedge with one V(4)O6 octahedra, and edges with two equivalent Li(7)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 66-92°. In the ninth Li site, Li(9) is bonded to one O(17), one O(18), one O(20), one O(25), and one O(27) atom to form distorted LiO5 trigonal bipyramids that share  a cornercorner with one V(3)O6 octahedra,  a cornercorner with one V(4)O6 octahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra,  an edgeedge with one Li(6)O6 octahedra, and edges with two equivalent Li(10)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 69-86°. In the tenth Li site, Li(10) is bonded to one O(17), one O(18), one O(19), one O(25), and one O(27) atom to form distorted LiO5 trigonal bipyramids that share  a cornercorner with one V(3)O6 octahedra,  a cornercorner with one V(4)O6 octahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra,  an edgeedge with one Li(6)O6 octahedra, and edges with two equivalent Li(9)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 69-86°. In the eleventh Li site, Li(11) is bonded in a 4-coordinate geometry to one O(19), one O(20), one O(24), and one O(3) 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(27) atom. There are four inequivalent V sites. In the first V site, V(1) is bonded to one O(11), one O(12), one O(2), one O(4), and one O(9) atom to form distorted VO5 trigonal bipyramids that share  a cornercorner with one Li(6)O6 octahedra,  a cornercorner with one V(2)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra,  an edgeedge with one V(3)O6 octahedra, and edges with two equivalent Li(3)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 66-85°. In the second V site, V(2) is bonded to one O(1), one O(13), one O(15), one O(4), one O(7), and one O(8) 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(3)O5 trigonal bipyramid,  a cornercorner with one Li(7)O5 trigonal bipyramid,  a cornercorner with one Li(8)O5 trigonal bipyramid,  a cornercorner with one V(1)O5 trigonal bipyramid,  an edgeedge with one Li(4)O5 trigonal bipyramid, and  an edgeedge with one Li(5)O5 trigonal bipyramid. In the third V site, V(3) is bonded to one O(10), one O(11), one O(17), one O(3), one O(6), and one O(9) 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(4)O5 trigonal bipyramid,  a cornercorner with one Li(5)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 V(1)O5 trigonal bipyramid. In the fourth V site, V(4) is bonded to one O(14), one O(16), one O(21), one O(22), one O(25), and one O(28) 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(4)O4 tetrahedra,  a cornercorner with one Li(10)O5 trigonal bipyramid,  a cornercorner with one Li(4)O5 trigonal bipyramid,  a cornercorner with one Li(5)O5 trigonal bipyramid,  a cornercorner with one Li(9)O5 trigonal bipyramid,  an edgeedge with one Li(7)O5 trigonal bipyramid, and  an edgeedge with one Li(8)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(1), one O(24), and one O(4) atom. In the second C site, C(2) is bonded in a trigonal planar geometry to one O(27), one O(3), and one O(6) atom. In the third C site, C(3) is bonded in a trigonal planar geometry to one O(2), one O(23), and one O(26) atom. In the fourth C site, C(4) is bonded in a trigonal planar geometry to one O(25), one O(28), and one O(5) atom. There are four inequivalent P sites. In the first P site, P(1) is bonded to one O(12), one O(16), one O(7), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one Li(6)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,  a cornercorner with one Li(5)O5 trigonal bipyramid,  a cornercorner with one Li(7)O5 trigonal bipyramid,  a cornercorner with one Li(8)O5 trigonal bipyramid, and  a cornercorner with one V(1)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 44-63°. In the second P site, P(2) is bonded to one O(10), one O(14), one O(18), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one Li(6)O6 octahedra,  a cornercorner with one V(4)O6 octahedra, corners with two equivalent V(3)O6 octahedra,  a cornercorner with one Li(10)O5 trigonal bipyramid,  a cornercorner with one Li(3)O5 trigonal bipyramid,  a cornercorner with one Li(4)O5 trigonal bipyramid,  a cornercorner with one Li(5)O5 trigonal bipyramid,  a cornercorner with one Li(9)O5 trigonal bipyramid, and  a cornercorner with one V(1)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 46-64°. 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(2)O6 octahedra,  a cornercorner with one V(3)O6 octahedra, corners with two equivalent Li(6)O6 octahedra,  a cornercorner with one Li(10)O5 trigonal bipyramid,  a cornercorner with one Li(3)O5 trigonal bipyramid,  a cornercorner with one Li(7)O5 trigonal bipyramid,  a cornercorner with one Li(8)O5 trigonal bipyramid,  a cornercorner with one Li(9)O5 trigonal bipyramid, and  a cornercorner with one V(1)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 43-59°. In the fourth P site, P(4) is bonded to one O(13), one O(17), one O(21), and one O(22) atom to form PO4 tetrahedra that share  a cornercorner with one V(2)O6 octahedra,  a cornercorner with one V(3)O6 octahedra, corners with two equivalent V(4)O6 octahedra,  a cornercorner with one Li(10)O5 trigonal bipyramid,  a cornercorner with one Li(4)O5 trigonal bipyramid,  a cornercorner with one Li(5)O5 trigonal bipyramid,  a cornercorner with one Li(7)O5 trigonal bipyramid,  a cornercorner with one Li(8)O5 trigonal bipyramid, and  a cornercorner with one Li(9)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 44-63°. There are twenty-eight inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Li(12), one V(2), and one C(1) atom. In the second O site, O(2) is bonded to one Li(1), one Li(3), one V(1), and one C(3) atom to form OLi2VC tetrahedra that share  a cornercorner with one O(10)Li2VP trigonal pyramid,  a cornercorner with one O(8)Li2VP trigonal pyramid, corners with two equivalent O(11)LiV2P trigonal pyramids, and  an edgeedge with one O(12)Li2VP tetrahedra. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Li(11), one V(3), and one C(2) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Li(3), one V(1), one V(2), and one C(1) atom. In the fifth O site, O(5) is bonded to one Li(2), one Li(4), one Li(5), and one C(4) atom to form a mixture of corner and edge-sharing OLi3C tetrahedra. In the sixth O site, O(6) is bonded in a 1-coordinate geometry to one Li(4), one Li(5), one V(3), and one C(2) atom. In the seventh O site, O(7) is bonded in a 4-coordinate geometry to one Li(1), one Li(4), one V(2), and one P(1) atom. In the eighth O site, O(8) is bonded to one Li(1), one Li(5), one V(2), and one P(1) atom to form distorted OLi2VP trigonal pyramids that share  a cornercorner with one O(2)Li2VC tetrahedra,  a cornercorner with one O(12)Li2VP tetrahedra,  a cornercorner with one O(14)Li2VP tetrahedra,  a cornercorner with one O(15)Li2VP tetrahedra,  a cornercorner with one O(5)Li3C tetrahedra,  a cornercorner with one O(16)Li2VP trigonal pyramid, and  an edgeedge with one O(13)Li2VP trigonal pyramid. In the ninth O site, O(9) is bonded in a 4-coordinate geometry to one Li(2), one V(1), one V(3), and one P(2) atom. In the tenth O site, O(10) is bonded to one Li(2), one Li(3), one V(3), and one P(2) atom to form distorted OLi2VP trigonal pyramids that share  a cornercorner with one O(2)Li2VC tetrahedra,  a cornercorner with one O(12)Li2VP tetrahedra,  a cornercorner with one O(14)Li2VP tetrahedra,  a cornercorner with one O(17)Li2VP tetrahedra,  a cornercorner with one O(5)Li3C tetrahedra,  a cornercorner with one O(18)Li3P trigonal pyramid, and  an edgeedge with one O(11)LiV2P trigonal pyramid. In the eleventh O site, O(11) is bonded to one Li(3), one V(1), one V(3), and one P(3) atom to form distorted OLiV2P trigonal pyramids that share  a cornercorner with one O(15)Li2VP tetrahedra,  a cornercorner with one O(17)Li2VP tetrahedra, corners with two equivalent O(2)Li2VC tetrahedra, corners with two equivalent O(12)Li2VP tetrahedra,  a cornercorner with one O(20)Li3P trigonal pyramid, and  an edgeedge with one O(10)Li2VP trigonal pyramid. In the twelfth O site, O(12) is bonded to one Li(3), one Li(6), one V(1), and one P(1) atom to form OLi2VP tetrahedra that share  a cornercorner with one O(10)Li2VP trigonal pyramid,  a cornercorner with one O(16)Li2VP trigonal pyramid,  a cornercorner with one O(8)Li2VP trigonal pyramid,  a cornercorner with one O(18)Li3P trigonal pyramid,  a cornercorner with one O(20)Li3P trigonal pyramid, corners with two equivalent O(11)LiV2P trigonal pyramids, and  an edgeedge with one O(2)Li2VC tetrahedra. In the thirteenth O site, O(13) is bonded to one Li(4), one Li(5), one V(2), and one P(4) atom to form distorted OLi2VP trigonal pyramids that share  a cornercorner with one O(15)Li2VP tetrahedra,  a cornercorner with one O(17)Li2VP tetrahedra, corners with two equivalent O(14)Li2VP tetrahedra, corners with two equivalent O(5)Li3C tetrahedra, and  an edgeedge with one O(8)Li2VP trigonal pyramid. In the fourteenth O site, O(14) is bonded to one Li(4), one Li(5), one V(4), and one P(2) atom to form OLi2VP tetrahedra that share  a cornercorner with one O(10)Li2VP trigonal pyramid,  a cornercorner with one O(16)Li2VP trigonal pyramid,  a cornercorner with one O(8)Li2VP trigonal pyramid,  a cornercorner with one O(18)Li3P trigonal pyramid, corners with two equivalent O(13)Li2VP trigonal pyramids, and  an edgeedge with one O(5)Li3C tetrahedra. In the fifteenth O site, O(15) is bonded to one Li(7), one Li(8), one V(2), and one P(3) atom to form distorted OLi2VP tetrahedra that share  a cornercorner with one O(13)Li2VP trigonal pyramid,  a cornercorner with one O(8)Li2VP trigonal pyramid,  a cornercorner with one O(20)Li3P trigonal pyramid,  a cornercorner with one O(11)LiV2P trigonal pyramid, corners with two equivalent O(16)Li2VP trigonal pyramids, and  an edgeedge with one O(24)Li3C tetrahedra. In the sixteenth O site, O(16) is bonded to one Li(7), one Li(8), one V(4), and one P(1) atom to form distorted OLi2VP trigonal pyramids that share  a cornercorner with one O(12)Li2VP tetrahedra,  a cornercorner with one O(14)Li2VP tetrahedra, corners with two equivalent O(15)Li2VP tetrahedra, corners with two equivalent O(24)Li3C tetrahedra, and  a cornercorner with one O(8)Li2VP trigonal pyramid. In the seventeenth O site, O(17) is bonded to one Li(10), one Li(9), one V(3), and one P(4) atom to form OLi2VP tetrahedra that share  a cornercorner with one O(10)Li2VP trigonal pyramid,  a cornercorner with one O(13)Li2VP trigonal pyramid,  a cornercorner with one O(20)Li3P trigonal pyramid,  a cornercorner with one O(11)LiV2P trigonal pyramid, corners with two equivalent O(18)Li3P trigonal pyramids, and  an edgeedge with one O(27)Li3C tetrahedra. In the eighteenth O site, O(18) is bonded to one Li(10), one Li(6), one Li(9), and one P(2) atom to form distorted OLi3P trigonal pyramids that share  a cornercorner with one O(12)Li2VP tetrahedra,  a cornercorner with one O(14)Li2VP tetrahedra, corners with two equivalent O(17)Li2VP tetrahedra, corners with two equivalent O(27)Li3C tetrahedra,  a cornercorner with one O(10)Li2VP trigonal pyramid, and  an edgeedge with one O(20)Li3P trigonal pyramid. In the nineteenth O site, O(19) is bonded in a 4-coordinate geometry to one Li(10), one Li(11), one Li(6), and one P(3) atom. In the twentieth O site, O(20) is bonded to one Li(11), one Li(6), one Li(9), and one P(3) atom to form distorted OLi3P trigonal pyramids that share  a cornercorner with one O(12)Li2VP tetrahedra,  a cornercorner with one O(15)Li2VP tetrahedra,  a cornercorner with one O(17)Li2VP tetrahedra,  a cornercorner with one O(24)Li3C tetrahedra,  a cornercorner with one O(27)Li3C tetrahedra,  a cornercorner with one O(11)LiV2P trigonal pyramid, and  an edgeedge with one O(18)Li3P trigonal pyramid. In the twenty-first O site, O(21) is bonded in a 4-coordinate geometry to one Li(12), one Li(7), one V(4), and one P(4) atom. In the twenty-second O site, O(22) is bonded in a 4-coordinate geometry to one Li(12), one Li(8), one V(4), and one P(4) atom. In the twenty-third O site, O(23) is bonded in a 5-coordinate geometry to one Li(1), one Li(6), one Li(7), one Li(8), and one C(3) atom. In the twenty-fourth O site, O(24) is bonded to one Li(11), one Li(7), one Li(8), and one C(1) atom to form distorted OLi3C tetrahedra that share  a cornercorner with one O(20)Li3P trigonal pyramid, corners with two equivalent O(16)Li2VP trigonal pyramids, and  an edgeedge with one O(15)Li2VP tetrahedra. In the twenty-fifth O site, O(25) is bonded in a 1-coordinate geometry to one Li(10), one Li(9), one V(4), and one C(4) atom. In the twenty-sixth O site, O(26) is bonded in a 3-coordinate geometry to one Li(2), one Li(6), and one C(3) atom. In the twenty-seventh O site, O(27) is bonded to one Li(10), one Li(12), one Li(9), and one C(2) atom to form OLi3C tetrahedra that share  a cornercorner with one O(20)Li3P trigonal pyramid, corners with two equivalent O(18)Li3P trigonal pyramids, and  an edgeedge with one O(17)Li2VP tetrahedra. In the twenty-eighth O site, O(28) is bonded in a 3-coordinate geometry to one Li(1), one V(4), and one C(4) atom. is represented by the CIF card [CIF]
data_Li3VPCO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.616
_cell_length_b   8.514
_cell_length_c   9.995
_cell_angle_alpha   95.263
_cell_angle_beta   90.268
_cell_angle_gamma   90.384
_symmetry_Int_Tables_number   1
_cell_volume   560.617
_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  0.741  0.910  0.384  1.0
  Li  Li1  1  0.744  0.902  0.883  1.0
  Li  Li2  1  0.531  0.716  0.122  1.0
  Li  Li3  1  0.972  0.721  0.625  1.0
  Li  Li4  1  0.532  0.718  0.625  1.0
  Li  Li5  1  0.749  0.337  0.106  1.0
  Li  Li6  1  0.481  0.280  0.366  1.0
  Li  Li7  1  0.018  0.281  0.365  1.0
  Li  Li8  1  0.486  0.280  0.887  1.0
  Li  Li9  1  0.011  0.278  0.887  1.0
  Li  Li10  1  0.252  0.106  0.108  1.0
  Li  Li11  1  0.251  0.100  0.616  1.0
  V  V12  1  0.988  0.727  0.132  1.0
  V  V13  1  0.252  0.670  0.399  1.0
  V  V14  1  0.255  0.668  0.890  1.0
  V  V15  1  0.751  0.328  0.603  1.0
  P  P16  1  0.750  0.591  0.361  1.0
  P  P17  1  0.749  0.583  0.861  1.0
  P  P18  1  0.250  0.407  0.139  1.0
  P  P19  1  0.251  0.409  0.639  1.0
  C  C20  1  0.246  0.965  0.347  1.0
  C  C21  1  0.248  0.964  0.848  1.0
  C  C22  1  0.748  0.039  0.150  1.0
  C  C23  1  0.751  0.035  0.653  1.0
  O  O24  1  0.253  0.928  0.469  1.0
  O  O25  1  0.748  0.889  0.183  1.0
  O  O26  1  0.247  0.923  0.971  1.0
  O  O27  1  0.239  0.846  0.252  1.0
  O  O28  1  0.751  0.889  0.680  1.0
  O  O29  1  0.249  0.851  0.751  1.0
  O  O30  1  0.934  0.695  0.415  1.0
  O  O31  1  0.568  0.693  0.414  1.0
  O  O32  1  0.935  0.687  0.916  1.0
  O  O33  1  0.571  0.691  0.912  1.0
  O  O34  1  0.250  0.576  0.087  1.0
  O  O35  1  0.753  0.574  0.204  1.0
  O  O36  1  0.252  0.576  0.589  1.0
  O  O37  1  0.754  0.569  0.703  1.0
  O  O38  1  0.250  0.434  0.297  1.0
  O  O39  1  0.750  0.425  0.410  1.0
  O  O40  1  0.252  0.430  0.795  1.0
  O  O41  1  0.747  0.420  0.912  1.0
  O  O42  1  0.062  0.309  0.090  1.0
  O  O43  1  0.437  0.312  0.090  1.0
  O  O44  1  0.433  0.307  0.585  1.0
  O  O45  1  0.068  0.307  0.584  1.0
  O  O46  1  0.745  0.149  0.248  1.0
  O  O47  1  0.248  0.107  0.315  1.0
  O  O48  1  0.751  0.149  0.749  1.0
  O  O49  1  0.751  0.067  0.027  1.0
  O  O50  1  0.249  0.110  0.823  1.0
  O  O51  1  0.749  0.073  0.530  1.0
[/CIF]
.
The structure 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 5-coordinate geometry to one O(2), one O(23), one O(28), one O(7), and one O(8) atom. In the second Li site, Li(2) is bonded in a 4-coordinate geometry to one O(10), one O(26), one O(5), and one O(9) atom. In the third Li site, Li(3) is bonded to one O(10), one O(11), one O(12), one O(2), and one O(4) atom to form distorted LiO5 trigonal bipyramids that share  a cornercorner with one Li(6)O6 octahedra,  a cornercorner with one V(2)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra,  an edgeedge with one V(3)O6 octahedra, and edges with two equivalent V(1)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 68-89°. In the fourth Li site, Li(4) is bonded to one O(13), one O(14), one O(5), one O(6), and one O(7) atom to form distorted LiO5 trigonal bipyramids that share  a cornercorner with one V(3)O6 octahedra,  a cornercorner with one V(4)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra,  an edgeedge with one V(2)O6 octahedra, and edges with two equivalent Li(5)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 66-88°. In the fifth Li site, Li(5) is bonded to one O(13), one O(14), one O(5), one O(6), and one O(8) atom to form distorted LiO5 trigonal bipyramids that share  a cornercorner with one V(3)O6 octahedra,  a cornercorner with one V(4)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra,  an edgeedge with one V(2)O6 octahedra, and edges with two equivalent Li(4)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 67-90°. In the sixth Li site, Li(6) is bonded to one O(12), one O(18), one O(19), one O(20), one O(23), and one O(26) atom to form distorted LiO6 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(7)O5 trigonal bipyramid,  a cornercorner with one Li(8)O5 trigonal bipyramid,  a cornercorner with one V(1)O5 trigonal bipyramid,  an edgeedge with one Li(10)O5 trigonal bipyramid, and  an edgeedge with one Li(9)O5 trigonal bipyramid. In the seventh Li site, Li(7) is bonded to one O(15), one O(16), one O(21), one O(23), and one O(24) atom to form LiO5 trigonal bipyramids that share  a cornercorner with one Li(6)O6 octahedra,  a cornercorner with one V(2)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra,  an edgeedge with one V(4)O6 octahedra, and edges with two equivalent Li(8)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 66-90°. In the eighth Li site, Li(8) is bonded to one O(15), one O(16), one O(22), one O(23), and one O(24) atom to form distorted LiO5 trigonal bipyramids that share  a cornercorner with one Li(6)O6 octahedra,  a cornercorner with one V(2)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra,  an edgeedge with one V(4)O6 octahedra, and edges with two equivalent Li(7)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 66-92°. In the ninth Li site, Li(9) is bonded to one O(17), one O(18), one O(20), one O(25), and one O(27) atom to form distorted LiO5 trigonal bipyramids that share  a cornercorner with one V(3)O6 octahedra,  a cornercorner with one V(4)O6 octahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra,  an edgeedge with one Li(6)O6 octahedra, and edges with two equivalent Li(10)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 69-86°. In the tenth Li site, Li(10) is bonded to one O(17), one O(18), one O(19), one O(25), and one O(27) atom to form distorted LiO5 trigonal bipyramids that share  a cornercorner with one V(3)O6 octahedra,  a cornercorner with one V(4)O6 octahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra,  an edgeedge with one Li(6)O6 octahedra, and edges with two equivalent Li(9)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 69-86°. In the eleventh Li site, Li(11) is bonded in a 4-coordinate geometry to one O(19), one O(20), one O(24), and one O(3) 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(27) atom. There are four inequivalent V sites. In the first V site, V(1) is bonded to one O(11), one O(12), one O(2), one O(4), and one O(9) atom to form distorted VO5 trigonal bipyramids that share  a cornercorner with one Li(6)O6 octahedra,  a cornercorner with one V(2)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra,  an edgeedge with one V(3)O6 octahedra, and edges with two equivalent Li(3)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 66-85°. In the second V site, V(2) is bonded to one O(1), one O(13), one O(15), one O(4), one O(7), and one O(8) 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(3)O5 trigonal bipyramid,  a cornercorner with one Li(7)O5 trigonal bipyramid,  a cornercorner with one Li(8)O5 trigonal bipyramid,  a cornercorner with one V(1)O5 trigonal bipyramid,  an edgeedge with one Li(4)O5 trigonal bipyramid, and  an edgeedge with one Li(5)O5 trigonal bipyramid. In the third V site, V(3) is bonded to one O(10), one O(11), one O(17), one O(3), one O(6), and one O(9) 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(4)O5 trigonal bipyramid,  a cornercorner with one Li(5)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 V(1)O5 trigonal bipyramid. In the fourth V site, V(4) is bonded to one O(14), one O(16), one O(21), one O(22), one O(25), and one O(28) 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(4)O4 tetrahedra,  a cornercorner with one Li(10)O5 trigonal bipyramid,  a cornercorner with one Li(4)O5 trigonal bipyramid,  a cornercorner with one Li(5)O5 trigonal bipyramid,  a cornercorner with one Li(9)O5 trigonal bipyramid,  an edgeedge with one Li(7)O5 trigonal bipyramid, and  an edgeedge with one Li(8)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(1), one O(24), and one O(4) atom. In the second C site, C(2) is bonded in a trigonal planar geometry to one O(27), one O(3), and one O(6) atom. In the third C site, C(3) is bonded in a trigonal planar geometry to one O(2), one O(23), and one O(26) atom. In the fourth C site, C(4) is bonded in a trigonal planar geometry to one O(25), one O(28), and one O(5) atom. There are four inequivalent P sites. In the first P site, P(1) is bonded to one O(12), one O(16), one O(7), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one Li(6)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,  a cornercorner with one Li(5)O5 trigonal bipyramid,  a cornercorner with one Li(7)O5 trigonal bipyramid,  a cornercorner with one Li(8)O5 trigonal bipyramid, and  a cornercorner with one V(1)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 44-63°. In the second P site, P(2) is bonded to one O(10), one O(14), one O(18), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one Li(6)O6 octahedra,  a cornercorner with one V(4)O6 octahedra, corners with two equivalent V(3)O6 octahedra,  a cornercorner with one Li(10)O5 trigonal bipyramid,  a cornercorner with one Li(3)O5 trigonal bipyramid,  a cornercorner with one Li(4)O5 trigonal bipyramid,  a cornercorner with one Li(5)O5 trigonal bipyramid,  a cornercorner with one Li(9)O5 trigonal bipyramid, and  a cornercorner with one V(1)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 46-64°. 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(2)O6 octahedra,  a cornercorner with one V(3)O6 octahedra, corners with two equivalent Li(6)O6 octahedra,  a cornercorner with one Li(10)O5 trigonal bipyramid,  a cornercorner with one Li(3)O5 trigonal bipyramid,  a cornercorner with one Li(7)O5 trigonal bipyramid,  a cornercorner with one Li(8)O5 trigonal bipyramid,  a cornercorner with one Li(9)O5 trigonal bipyramid, and  a cornercorner with one V(1)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 43-59°. In the fourth P site, P(4) is bonded to one O(13), one O(17), one O(21), and one O(22) atom to form PO4 tetrahedra that share  a cornercorner with one V(2)O6 octahedra,  a cornercorner with one V(3)O6 octahedra, corners with two equivalent V(4)O6 octahedra,  a cornercorner with one Li(10)O5 trigonal bipyramid,  a cornercorner with one Li(4)O5 trigonal bipyramid,  a cornercorner with one Li(5)O5 trigonal bipyramid,  a cornercorner with one Li(7)O5 trigonal bipyramid,  a cornercorner with one Li(8)O5 trigonal bipyramid, and  a cornercorner with one Li(9)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 44-63°. There are twenty-eight inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Li(12), one V(2), and one C(1) atom. In the second O site, O(2) is bonded to one Li(1), one Li(3), one V(1), and one C(3) atom to form OLi2VC tetrahedra that share  a cornercorner with one O(10)Li2VP trigonal pyramid,  a cornercorner with one O(8)Li2VP trigonal pyramid, corners with two equivalent O(11)LiV2P trigonal pyramids, and  an edgeedge with one O(12)Li2VP tetrahedra. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Li(11), one V(3), and one C(2) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Li(3), one V(1), one V(2), and one C(1) atom. In the fifth O site, O(5) is bonded to one Li(2), one Li(4), one Li(5), and one C(4) atom to form a mixture of corner and edge-sharing OLi3C tetrahedra. In the sixth O site, O(6) is bonded in a 1-coordinate geometry to one Li(4), one Li(5), one V(3), and one C(2) atom. In the seventh O site, O(7) is bonded in a 4-coordinate geometry to one Li(1), one Li(4), one V(2), and one P(1) atom. In the eighth O site, O(8) is bonded to one Li(1), one Li(5), one V(2), and one P(1) atom to form distorted OLi2VP trigonal pyramids that share  a cornercorner with one O(2)Li2VC tetrahedra,  a cornercorner with one O(12)Li2VP tetrahedra,  a cornercorner with one O(14)Li2VP tetrahedra,  a cornercorner with one O(15)Li2VP tetrahedra,  a cornercorner with one O(5)Li3C tetrahedra,  a cornercorner with one O(16)Li2VP trigonal pyramid, and  an edgeedge with one O(13)Li2VP trigonal pyramid. In the ninth O site, O(9) is bonded in a 4-coordinate geometry to one Li(2), one V(1), one V(3), and one P(2) atom. In the tenth O site, O(10) is bonded to one Li(2), one Li(3), one V(3), and one P(2) atom to form distorted OLi2VP trigonal pyramids that share  a cornercorner with one O(2)Li2VC tetrahedra,  a cornercorner with one O(12)Li2VP tetrahedra,  a cornercorner with one O(14)Li2VP tetrahedra,  a cornercorner with one O(17)Li2VP tetrahedra,  a cornercorner with one O(5)Li3C tetrahedra,  a cornercorner with one O(18)Li3P trigonal pyramid, and  an edgeedge with one O(11)LiV2P trigonal pyramid. In the eleventh O site, O(11) is bonded to one Li(3), one V(1), one V(3), and one P(3) atom to form distorted OLiV2P trigonal pyramids that share  a cornercorner with one O(15)Li2VP tetrahedra,  a cornercorner with one O(17)Li2VP tetrahedra, corners with two equivalent O(2)Li2VC tetrahedra, corners with two equivalent O(12)Li2VP tetrahedra,  a cornercorner with one O(20)Li3P trigonal pyramid, and  an edgeedge with one O(10)Li2VP trigonal pyramid. In the twelfth O site, O(12) is bonded to one Li(3), one Li(6), one V(1), and one P(1) atom to form OLi2VP tetrahedra that share  a cornercorner with one O(10)Li2VP trigonal pyramid,  a cornercorner with one O(16)Li2VP trigonal pyramid,  a cornercorner with one O(8)Li2VP trigonal pyramid,  a cornercorner with one O(18)Li3P trigonal pyramid,  a cornercorner with one O(20)Li3P trigonal pyramid, corners with two equivalent O(11)LiV2P trigonal pyramids, and  an edgeedge with one O(2)Li2VC tetrahedra. In the thirteenth O site, O(13) is bonded to one Li(4), one Li(5), one V(2), and one P(4) atom to form distorted OLi2VP trigonal pyramids that share  a cornercorner with one O(15)Li2VP tetrahedra,  a cornercorner with one O(17)Li2VP tetrahedra, corners with two equivalent O(14)Li2VP tetrahedra, corners with two equivalent O(5)Li3C tetrahedra, and  an edgeedge with one O(8)Li2VP trigonal pyramid. In the fourteenth O site, O(14) is bonded to one Li(4), one Li(5), one V(4), and one P(2) atom to form OLi2VP tetrahedra that share  a cornercorner with one O(10)Li2VP trigonal pyramid,  a cornercorner with one O(16)Li2VP trigonal pyramid,  a cornercorner with one O(8)Li2VP trigonal pyramid,  a cornercorner with one O(18)Li3P trigonal pyramid, corners with two equivalent O(13)Li2VP trigonal pyramids, and  an edgeedge with one O(5)Li3C tetrahedra. In the fifteenth O site, O(15) is bonded to one Li(7), one Li(8), one V(2), and one P(3) atom to form distorted OLi2VP tetrahedra that share  a cornercorner with one O(13)Li2VP trigonal pyramid,  a cornercorner with one O(8)Li2VP trigonal pyramid,  a cornercorner with one O(20)Li3P trigonal pyramid,  a cornercorner with one O(11)LiV2P trigonal pyramid, corners with two equivalent O(16)Li2VP trigonal pyramids, and  an edgeedge with one O(24)Li3C tetrahedra. In the sixteenth O site, O(16) is bonded to one Li(7), one Li(8), one V(4), and one P(1) atom to form distorted OLi2VP trigonal pyramids that share  a cornercorner with one O(12)Li2VP tetrahedra,  a cornercorner with one O(14)Li2VP tetrahedra, corners with two equivalent O(15)Li2VP tetrahedra, corners with two equivalent O(24)Li3C tetrahedra, and  a cornercorner with one O(8)Li2VP trigonal pyramid. In the seventeenth O site, O(17) is bonded to one Li(10), one Li(9), one V(3), and one P(4) atom to form OLi2VP tetrahedra that share  a cornercorner with one O(10)Li2VP trigonal pyramid,  a cornercorner with one O(13)Li2VP trigonal pyramid,  a cornercorner with one O(20)Li3P trigonal pyramid,  a cornercorner with one O(11)LiV2P trigonal pyramid, corners with two equivalent O(18)Li3P trigonal pyramids, and  an edgeedge with one O(27)Li3C tetrahedra. In the eighteenth O site, O(18) is bonded to one Li(10), one Li(6), one Li(9), and one P(2) atom to form distorted OLi3P trigonal pyramids that share  a cornercorner with one O(12)Li2VP tetrahedra,  a cornercorner with one O(14)Li2VP tetrahedra, corners with two equivalent O(17)Li2VP tetrahedra, corners with two equivalent O(27)Li3C tetrahedra,  a cornercorner with one O(10)Li2VP trigonal pyramid, and  an edgeedge with one O(20)Li3P trigonal pyramid. In the nineteenth O site, O(19) is bonded in a 4-coordinate geometry to one Li(10), one Li(11), one Li(6), and one P(3) atom. In the twentieth O site, O(20) is bonded to one Li(11), one Li(6), one Li(9), and one P(3) atom to form distorted OLi3P trigonal pyramids that share  a cornercorner with one O(12)Li2VP tetrahedra,  a cornercorner with one O(15)Li2VP tetrahedra,  a cornercorner with one O(17)Li2VP tetrahedra,  a cornercorner with one O(24)Li3C tetrahedra,  a cornercorner with one O(27)Li3C tetrahedra,  a cornercorner with one O(11)LiV2P trigonal pyramid, and  an edgeedge with one O(18)Li3P trigonal pyramid. In the twenty-first O site, O(21) is bonded in a 4-coordinate geometry to one Li(12), one Li(7), one V(4), and one P(4) atom. In the twenty-second O site, O(22) is bonded in a 4-coordinate geometry to one Li(12), one Li(8), one V(4), and one P(4) atom. In the twenty-third O site, O(23) is bonded in a 5-coordinate geometry to one Li(1), one Li(6), one Li(7), one Li(8), and one C(3) atom. In the twenty-fourth O site, O(24) is bonded to one Li(11), one Li(7), one Li(8), and one C(1) atom to form distorted OLi3C tetrahedra that share  a cornercorner with one O(20)Li3P trigonal pyramid, corners with two equivalent O(16)Li2VP trigonal pyramids, and  an edgeedge with one O(15)Li2VP tetrahedra. In the twenty-fifth O site, O(25) is bonded in a 1-coordinate geometry to one Li(10), one Li(9), one V(4), and one C(4) atom. In the twenty-sixth O site, O(26) is bonded in a 3-coordinate geometry to one Li(2), one Li(6), and one C(3) atom. In the twenty-seventh O site, O(27) is bonded to one Li(10), one Li(12), one Li(9), and one C(2) atom to form OLi3C tetrahedra that share  a cornercorner with one O(20)Li3P trigonal pyramid, corners with two equivalent O(18)Li3P trigonal pyramids, and  an edgeedge with one O(17)Li2VP tetrahedra. In the twenty-eighth O site, O(28) is bonded in a 3-coordinate geometry to one Li(1), one V(4), and one C(4) atom. is represented by the CIF card [CIF]
data_Li3VPCO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.616
_cell_length_b   8.514
_cell_length_c   9.995
_cell_angle_alpha   95.263
_cell_angle_beta   90.268
_cell_angle_gamma   90.384
_symmetry_Int_Tables_number   1
_cell_volume   560.617
_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  0.741  0.910  0.384  1.0
  Li  Li1  1  0.744  0.902  0.883  1.0
  Li  Li2  1  0.531  0.716  0.122  1.0
  Li  Li3  1  0.972  0.721  0.625  1.0
  Li  Li4  1  0.532  0.718  0.625  1.0
  Li  Li5  1  0.749  0.337  0.106  1.0
  Li  Li6  1  0.481  0.280  0.366  1.0
  Li  Li7  1  0.018  0.281  0.365  1.0
  Li  Li8  1  0.486  0.280  0.887  1.0
  Li  Li9  1  0.011  0.278  0.887  1.0
  Li  Li10  1  0.252  0.106  0.108  1.0
  Li  Li11  1  0.251  0.100  0.616  1.0
  V  V12  1  0.988  0.727  0.132  1.0
  V  V13  1  0.252  0.670  0.399  1.0
  V  V14  1  0.255  0.668  0.890  1.0
  V  V15  1  0.751  0.328  0.603  1.0
  P  P16  1  0.750  0.591  0.361  1.0
  P  P17  1  0.749  0.583  0.861  1.0
  P  P18  1  0.250  0.407  0.139  1.0
  P  P19  1  0.251  0.409  0.639  1.0
  C  C20  1  0.246  0.965  0.347  1.0
  C  C21  1  0.248  0.964  0.848  1.0
  C  C22  1  0.748  0.039  0.150  1.0
  C  C23  1  0.751  0.035  0.653  1.0
  O  O24  1  0.253  0.928  0.469  1.0
  O  O25  1  0.748  0.889  0.183  1.0
  O  O26  1  0.247  0.923  0.971  1.0
  O  O27  1  0.239  0.846  0.252  1.0
  O  O28  1  0.751  0.889  0.680  1.0
  O  O29  1  0.249  0.851  0.751  1.0
  O  O30  1  0.934  0.695  0.415  1.0
  O  O31  1  0.568  0.693  0.414  1.0
  O  O32  1  0.935  0.687  0.916  1.0
  O  O33  1  0.571  0.691  0.912  1.0
  O  O34  1  0.250  0.576  0.087  1.0
  O  O35  1  0.753  0.574  0.204  1.0
  O  O36  1  0.252  0.576  0.589  1.0
  O  O37  1  0.754  0.569  0.703  1.0
  O  O38  1  0.250  0.434  0.297  1.0
  O  O39  1  0.750  0.425  0.410  1.0
  O  O40  1  0.252  0.430  0.795  1.0
  O  O41  1  0.747  0.420  0.912  1.0
  O  O42  1  0.062  0.309  0.090  1.0
  O  O43  1  0.437  0.312  0.090  1.0
  O  O44  1  0.433  0.307  0.585  1.0
  O  O45  1  0.068  0.307  0.584  1.0
  O  O46  1  0.745  0.149  0.248  1.0
  O  O47  1  0.248  0.107  0.315  1.0
  O  O48  1  0.751  0.149  0.749  1.0
  O  O49  1  0.751  0.067  0.027  1.0
  O  O50  1  0.249  0.110  0.823  1.0
  O  O51  1  0.749  0.073  0.530  1.0
[/CIF]
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