Li3V4NiO12 is Esseneite-like structured and crystallizes in the monoclinic C2 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form LiO6 octahedra that share corners with two equivalent V(1)O4 tetrahedra, corners with four equivalent V(2)O4 tetrahedra, and edges with two equivalent Ni(1)O6 octahedra. In the second Li site, Li(2) is bonded in a distorted see-saw-like geometry to two equivalent O(2) and two equivalent O(3) atoms. In the third Li site, Li(3) is bonded in a distorted see-saw-like geometry to two equivalent O(1) and two equivalent O(6) atoms. There are two inequivalent V sites. In the first V site, V(1) is bonded to one O(3), one O(4), one O(5), and one O(6) atom to form VO4 tetrahedra that share  a cornercorner with one Li(1)O6 octahedra, corners with two equivalent Ni(1)O6 octahedra, and corners with two equivalent V(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 37-62°. In the second V site, V(2) is bonded to one O(1), one O(2), one O(4), and one O(5) atom to form VO4 tetrahedra that share  a cornercorner with one Ni(1)O6 octahedra, corners with two equivalent Li(1)O6 octahedra, and corners with two equivalent V(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 37-63°. Ni(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(6) atoms to form NiO6 octahedra that share corners with two equivalent V(2)O4 tetrahedra, corners with four equivalent V(1)O4 tetrahedra, and edges with two equivalent Li(1)O6 octahedra. There are six inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(3), one V(2), and one Ni(1) atom to form a mixture of distorted edge and corner-sharing OLi2VNi trigonal pyramids. In the second O site, O(2) is bonded in a distorted T-shaped geometry to one Li(1), one Li(2), and one V(2) atom. In the third O site, O(3) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Li(2), one V(1), and one Ni(1) atom. In the fourth O site, O(4) is bonded in a distorted bent 150 degrees geometry to one V(1) and one V(2) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one V(1) and one V(2) atom. In the sixth O site, O(6) is bonded in a distorted T-shaped geometry to one Li(3), one V(1), and one Ni(1) atom.
Li3V4NiO12 is Esseneite-like structured and crystallizes in the monoclinic C2 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form LiO6 octahedra that share corners with two equivalent V(1)O4 tetrahedra, corners with four equivalent V(2)O4 tetrahedra, and edges with two equivalent Ni(1)O6 octahedra. Both Li(1)-O(1) bond lengths are 2.32 Å. Both Li(1)-O(2) bond lengths are 2.07 Å. Both Li(1)-O(3) bond lengths are 2.25 Å. In the second Li site, Li(2) is bonded in a distorted see-saw-like geometry to two equivalent O(2) and two equivalent O(3) atoms. Both Li(2)-O(2) bond lengths are 2.37 Å. Both Li(2)-O(3) bond lengths are 1.97 Å. In the third Li site, Li(3) is bonded in a distorted see-saw-like geometry to two equivalent O(1) and two equivalent O(6) atoms. Both Li(3)-O(1) bond lengths are 1.98 Å. Both Li(3)-O(6) bond lengths are 2.34 Å. There are two inequivalent V sites. In the first V site, V(1) is bonded to one O(3), one O(4), one O(5), and one O(6) atom to form VO4 tetrahedra that share  a cornercorner with one Li(1)O6 octahedra, corners with two equivalent Ni(1)O6 octahedra, and corners with two equivalent V(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 37-62°. The V(1)-O(3) bond length is 1.71 Å. The V(1)-O(4) bond length is 1.81 Å. The V(1)-O(5) bond length is 1.82 Å. The V(1)-O(6) bond length is 1.69 Å. In the second V site, V(2) is bonded to one O(1), one O(2), one O(4), and one O(5) atom to form VO4 tetrahedra that share  a cornercorner with one Ni(1)O6 octahedra, corners with two equivalent Li(1)O6 octahedra, and corners with two equivalent V(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 37-63°. The V(2)-O(1) bond length is 1.71 Å. The V(2)-O(2) bond length is 1.67 Å. The V(2)-O(4) bond length is 1.81 Å. The V(2)-O(5) bond length is 1.80 Å. Ni(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(6) atoms to form NiO6 octahedra that share corners with two equivalent V(2)O4 tetrahedra, corners with four equivalent V(1)O4 tetrahedra, and edges with two equivalent Li(1)O6 octahedra. Both Ni(1)-O(1) bond lengths are 2.17 Å. Both Ni(1)-O(3) bond lengths are 2.25 Å. Both Ni(1)-O(6) bond lengths are 2.09 Å. There are six inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(3), one V(2), and one Ni(1) atom to form a mixture of distorted edge and corner-sharing OLi2VNi trigonal pyramids. In the second O site, O(2) is bonded in a distorted T-shaped geometry to one Li(1), one Li(2), and one V(2) atom. In the third O site, O(3) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Li(2), one V(1), and one Ni(1) atom. In the fourth O site, O(4) is bonded in a distorted bent 150 degrees geometry to one V(1) and one V(2) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one V(1) and one V(2) atom. In the sixth O site, O(6) is bonded in a distorted T-shaped geometry to one Li(3), one V(1), and one Ni(1) atom.