LiV2NiO6 is Esseneite structured and crystallizes in the monoclinic C2/c space group. Li(1) is bonded in a 4-coordinate geometry to two equivalent O(1) and two equivalent O(2) atoms. V(1) is bonded to one O(1), one O(2), and two equivalent O(3) atoms to form VO4 tetrahedra that share corners with three equivalent Ni(1)O6 octahedra and corners with two equivalent V(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 34-60°. Ni(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form NiO6 octahedra that share corners with six equivalent V(1)O4 tetrahedra and edges with two equivalent Ni(1)O6 octahedra. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one V(1), and two equivalent Ni(1) atoms to form a mixture of distorted corner and edge-sharing OLiVNi2 trigonal pyramids. In the second O site, O(2) is bonded in a distorted T-shaped geometry to one Li(1), one V(1), and one Ni(1) atom. In the third O site, O(3) is bonded in a distorted bent 150 degrees geometry to two equivalent V(1) atoms.
LiV2NiO6 is Esseneite structured and crystallizes in the monoclinic C2/c space group. Li(1) is bonded in a 4-coordinate geometry to two equivalent O(1) and two equivalent O(2) atoms. Both Li(1)-O(1) bond lengths are 2.01 Å. Both Li(1)-O(2) bond lengths are 2.35 Å. V(1) is bonded to one O(1), one O(2), and two equivalent O(3) atoms to form VO4 tetrahedra that share corners with three equivalent Ni(1)O6 octahedra and corners with two equivalent V(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 34-60°. The V(1)-O(1) bond length is 1.77 Å. The V(1)-O(2) bond length is 1.72 Å. Both V(1)-O(3) bond lengths are 1.81 Å. Ni(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form NiO6 octahedra that share corners with six equivalent V(1)O4 tetrahedra and edges with two equivalent Ni(1)O6 octahedra. Both Ni(1)-O(2) bond lengths are 2.03 Å. There are two shorter (2.14 Å) and two longer (2.15 Å) Ni(1)-O(1) bond lengths. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one V(1), and two equivalent Ni(1) atoms to form a mixture of distorted corner and edge-sharing OLiVNi2 trigonal pyramids. In the second O site, O(2) is bonded in a distorted T-shaped geometry to one Li(1), one V(1), and one Ni(1) atom. In the third O site, O(3) is bonded in a distorted bent 150 degrees geometry to two equivalent V(1) atoms.