DOI: 10.17188/1282230
title: Materials Data on Li5Cu3(NiO5)2 by Materials Project

description: Li5Cu3(NiO5)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two equivalent NiO6 octahedra, corners with three equivalent CuO6 octahedra, an edgeedge with one CuO6 octahedra, edges with three equivalent NiO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–25°. There are a spread of Li–O bond distances ranging from 2.01–2.43 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two equivalent CuO6 octahedra, corners with three equivalent NiO6 octahedra, edges with two equivalent NiO6 octahedra, edges with three equivalent CuO6 octahedra, and edges with five LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–19°. There are a spread of Li–O bond distances ranging from 2.07–2.17 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with four LiO6 octahedra, edges with two equivalent CuO6 octahedra, edges with four equivalent NiO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 9–12°. There are a spread of Li–O bond distances ranging from 1.99–2.17 Å. Ni4+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with five LiO6 octahedra, an edgeedge with one NiO6 octahedra, edges with three equivalent CuO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–10°. There are a spread of Ni–O bond distances ranging from 1.86–1.94 Å. There are two inequivalent Cu+2.33+ sites. In the first Cu+2.33+ site, Cu+2.33+ is bonded in a distorted square co-planar geometry to four O2- atoms. There is two shorter (1.87 Å) and two longer (1.99 Å) Cu–O bond length. In the second Cu+2.33+ site, Cu+2.33+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with five LiO6 octahedra, edges with two equivalent CuO6 octahedra, edges with three equivalent NiO6 octahedra, and edges with five LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–25°. There are a spread of Cu–O bond distances ranging from 1.89–2.44 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, one Ni4+, and two equivalent Cu+2.33+ atoms. In the second O2- site, O2- is bonded to two equivalent Li1+, one Ni4+, and three Cu+2.33+ atoms to form a mixture of distorted edge and corner-sharing OLi2Cu3Ni octahedra. The corner-sharing octahedra tilt angles range from 0–15°. In the third O2- site, O2- is bonded to four Li1+ and two equivalent Ni4+ atoms to form a mixture of distorted edge and corner-sharing OLi4Ni2 octahedra. The corner-sharing octahedra tilt angles range from 0–15°. In the fourth O2- site, O2- is bonded to three Li1+, one Ni4+, and two Cu+2.33+ atoms to form a mixture of distorted edge and corner-sharing OLi3Cu2Ni octahedra. The corner-sharing octahedra tilt angles range from 0–9°. In the fifth O2- site, O2- is bonded to four Li1+, one Ni4+, and one Cu+2.33+ atom to form a mixture of edge and corner-sharing OLi4CuNi octahedra. The corner-sharing octahedra tilt angles range from 0–7°.