Li2VPO4O is Aluminum carbonitride-derived structured and crystallizes in the orthorhombic Pna2_1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(2), one O(3), and two equivalent O(5) atoms to form distorted LiO5 trigonal bipyramids that share  a cornercorner with one V(1)O6 octahedra, corners with four equivalent P(1)O4 tetrahedra,  a cornercorner with one Li(2)O5 trigonal bipyramid, corners with two equivalent Li(1)O5 trigonal bipyramids,  an edgeedge with one V(1)O6 octahedra,  an edgeedge with one Li(2)O5 trigonal bipyramid, and  a faceface with one V(1)O6 octahedra. The corner-sharing octahedral tilt angles are 73°. In the second Li site, Li(2) is bonded to one O(1), one O(2), one O(3), and two equivalent O(4) atoms to form distorted LiO5 trigonal bipyramids that share  a cornercorner with one V(1)O6 octahedra, corners with four equivalent P(1)O4 tetrahedra,  a cornercorner with one Li(1)O5 trigonal bipyramid, corners with two equivalent Li(2)O5 trigonal bipyramids,  an edgeedge with one V(1)O6 octahedra,  an edgeedge with one Li(1)O5 trigonal bipyramid, and  a faceface with one V(1)O6 octahedra. The corner-sharing octahedral tilt angles are 73°. V(1) is bonded to one O(1), one O(3), one O(4), one O(5), and two equivalent O(2) atoms to form distorted VO6 octahedra that share corners with two equivalent V(1)O6 octahedra, corners with four equivalent P(1)O4 tetrahedra,  a cornercorner with one Li(1)O5 trigonal bipyramid,  a cornercorner with one Li(2)O5 trigonal bipyramid,  an edgeedge with one Li(1)O5 trigonal bipyramid,  an edgeedge with one Li(2)O5 trigonal bipyramid,  a faceface with one Li(1)O5 trigonal bipyramid, and  a faceface with one Li(2)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 7°. P(1) is bonded to one O(1), one O(3), one O(4), and one O(5) atom to form PO4 tetrahedra that share corners with four equivalent V(1)O6 octahedra, corners with four equivalent Li(1)O5 trigonal bipyramids, and corners with four equivalent Li(2)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 44-46°. There are five 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 P(1) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), and two equivalent V(1) atoms. In the third O site, O(3) is bonded in a distorted see-saw-like geometry to one Li(1), one Li(2), one V(1), and one P(1) atom. In the fourth O site, O(4) is bonded to two equivalent Li(2), one V(1), and one P(1) atom to form distorted corner-sharing OLi2VP trigonal pyramids. In the fifth O site, O(5) is bonded to two equivalent Li(1), one V(1), and one P(1) atom to form distorted corner-sharing OLi2VP tetrahedra.
Li2VPO4O is Aluminum carbonitride-derived structured and crystallizes in the orthorhombic Pna2_1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(2), one O(3), and two equivalent O(5) atoms to form distorted LiO5 trigonal bipyramids that share  a cornercorner with one V(1)O6 octahedra, corners with four equivalent P(1)O4 tetrahedra,  a cornercorner with one Li(2)O5 trigonal bipyramid, corners with two equivalent Li(1)O5 trigonal bipyramids,  an edgeedge with one V(1)O6 octahedra,  an edgeedge with one Li(2)O5 trigonal bipyramid, and  a faceface with one V(1)O6 octahedra. The corner-sharing octahedral tilt angles are 73°. The Li(1)-O(1) bond length is 2.10 Å. The Li(1)-O(2) bond length is 2.14 Å. The Li(1)-O(3) bond length is 2.09 Å. There is one shorter (2.08 Å) and one longer (2.09 Å) Li(1)-O(5) bond length. In the second Li site, Li(2) is bonded to one O(1), one O(2), one O(3), and two equivalent O(4) atoms to form distorted LiO5 trigonal bipyramids that share  a cornercorner with one V(1)O6 octahedra, corners with four equivalent P(1)O4 tetrahedra,  a cornercorner with one Li(1)O5 trigonal bipyramid, corners with two equivalent Li(2)O5 trigonal bipyramids,  an edgeedge with one V(1)O6 octahedra,  an edgeedge with one Li(1)O5 trigonal bipyramid, and  a faceface with one V(1)O6 octahedra. The corner-sharing octahedral tilt angles are 73°. The Li(2)-O(1) bond length is 2.07 Å. The Li(2)-O(2) bond length is 2.17 Å. The Li(2)-O(3) bond length is 2.09 Å. There is one shorter (2.08 Å) and one longer (2.09 Å) Li(2)-O(4) bond length. V(1) is bonded to one O(1), one O(3), one O(4), one O(5), and two equivalent O(2) atoms to form distorted VO6 octahedra that share corners with two equivalent V(1)O6 octahedra, corners with four equivalent P(1)O4 tetrahedra,  a cornercorner with one Li(1)O5 trigonal bipyramid,  a cornercorner with one Li(2)O5 trigonal bipyramid,  an edgeedge with one Li(1)O5 trigonal bipyramid,  an edgeedge with one Li(2)O5 trigonal bipyramid,  a faceface with one Li(1)O5 trigonal bipyramid, and  a faceface with one Li(2)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 7°. The V(1)-O(1) bond length is 2.09 Å. The V(1)-O(3) bond length is 2.09 Å. The V(1)-O(4) bond length is 2.08 Å. The V(1)-O(5) bond length is 2.09 Å. There is one shorter (1.90 Å) and one longer (2.23 Å) V(1)-O(2) bond length. P(1) is bonded to one O(1), one O(3), one O(4), and one O(5) atom to form PO4 tetrahedra that share corners with four equivalent V(1)O6 octahedra, corners with four equivalent Li(1)O5 trigonal bipyramids, and corners with four equivalent Li(2)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 44-46°. The P(1)-O(1) bond length is 1.55 Å. The P(1)-O(3) bond length is 1.55 Å. The P(1)-O(4) bond length is 1.55 Å. The P(1)-O(5) bond length is 1.55 Å. There are five 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 P(1) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), and two equivalent V(1) atoms. In the third O site, O(3) is bonded in a distorted see-saw-like geometry to one Li(1), one Li(2), one V(1), and one P(1) atom. In the fourth O site, O(4) is bonded to two equivalent Li(2), one V(1), and one P(1) atom to form distorted corner-sharing OLi2VP trigonal pyramids. In the fifth O site, O(5) is bonded to two equivalent Li(1), one V(1), and one P(1) atom to form distorted corner-sharing OLi2VP tetrahedra.