Materials Data on Li2V4CuNiO12 by Materials Project

Abstract

Li2V4NiCuO12 is Esseneite-derived structured and crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.98–2.72 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.99–2.76 Å. There are two inequivalent V+4.75+ sites. In the first V+4.75+ site, V+4.75+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one NiO6 octahedra, corners with two equivalent CuO6 octahedra, and corners with two equivalent VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–64°. There are a spread of V–O bond distances ranging from 1.70–1.79 Å. In the second V+4.75+ site, V+4.75+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one CuO6 octahedra, corners with two equivalent NiO6 octahedra, and corners with two equivalent VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–64°. There are a spread of V–O bond distances ranging from 1.71–1.84 Å. Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six VO4 tetrahedra and edges with two equivalent CuO6 octahedra. There are a spread of Ni–O bond distances ranging from 2.06–2.15 Å. Cu1+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six VO4 tetrahedra and edges with two equivalent NiO6 octahedra. There are a spread of Cu–O bond distances ranging from 2.04–2.33 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one V+4.75+, one Ni2+, and one Cu1+ atom. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one V+4.75+, and one Cu1+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one V+4.75+, one Ni2+, and one Cu1+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+ and two V+4.75+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+ and two V+4.75+ atoms. In the sixth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one V+4.75+, and one Ni2+ atom.