DOI: 10.17188/1301670
title: Materials Data on Li5Cu5(NiO6)2 by Materials Project

description: Li5Cu5(NiO6)2 crystallizes in the monoclinic C2 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 LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two NiO6 octahedra, corners with three CuO6 octahedra, edges with two NiO6 octahedra, edges with three CuO6 octahedra, and edges with four LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–22°. There are a spread of Li–O bond distances ranging from 2.03–2.18 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 NiO6 octahedra, corners with three CuO6 octahedra, edges with two NiO6 octahedra, edges with three CuO6 octahedra, and edges with four LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–23°. There are a spread of Li–O bond distances ranging from 1.98–2.20 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with four LiO6 octahedra, edges with three equivalent NiO6 octahedra, edges with three equivalent CuO6 octahedra, and edges with four LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–20°. There are a spread of Li–O bond distances ranging from 2.01–2.38 Å. There are two inequivalent Ni4+ sites. In the first Ni4+ site, Ni4+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with four LiO6 octahedra, edges with three equivalent CuO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–11°. There are a spread of Ni–O bond distances ranging from 1.88–1.93 Å. In the second Ni4+ site, Ni4+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with four LiO6 octahedra, edges with four LiO6 octahedra, and edges with six CuO6 octahedra. The corner-sharing octahedral tilt angles are 8°. There is four shorter (1.88 Å) and two longer (1.94 Å) Ni–O bond length. There are four inequivalent Cu+2.20+ sites. In the first Cu+2.20+ site, Cu+2.20+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with four LiO6 octahedra, edges with three equivalent NiO6 octahedra, edges with three equivalent CuO6 octahedra, and edges with four LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–22°. There are a spread of Cu–O bond distances ranging from 1.96–2.44 Å. In the second Cu+2.20+ site, Cu+2.20+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.90–2.00 Å. In the third Cu+2.20+ site, Cu+2.20+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with four LiO6 octahedra, edges with three equivalent NiO6 octahedra, edges with three equivalent CuO6 octahedra, and edges with four LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–23°. There are a spread of Cu–O bond distances ranging from 1.96–2.45 Å. In the fourth Cu+2.20+ site, Cu+2.20+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with four LiO6 octahedra, edges with three equivalent NiO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–20°. There are a spread of Cu–O bond distances ranging from 1.92–2.41 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+, one Ni4+, and one Cu+2.20+ atom. In the second O2- site, O2- is bonded to two Li1+, one Ni4+, and three Cu+2.20+ atoms to form a mixture of distorted corner and edge-sharing OLi2Cu3Ni octahedra. The corner-sharing octahedra tilt angles range from 1–6°. In the third O2- site, O2- is bonded to three Li1+, one Ni4+, and two Cu+2.20+ atoms to form a mixture of distorted corner and edge-sharing OLi3Cu2Ni octahedra. The corner-sharing octahedra tilt angles range from 2–7°. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, one Ni4+, and two Cu+2.20+ atoms. In the fifth O2- site, O2- is bonded to three Li1+, one Ni4+, and two Cu+2.20+ atoms to form a mixture of corner and edge-sharing OLi3Cu2Ni octahedra. The corner-sharing octahedra tilt angles range from 1–4°. In the sixth O2- site, O2- is bonded to two Li1+, one Ni4+, and three Cu+2.20+ atoms to form a mixture of distorted corner and edge-sharing OLi2Cu3Ni octahedra. The corner-sharing octahedra tilt angles range from 1–5°.