DOI: 10.17188/1754510
title: Materials Data on Li2TiNi2O5 by Materials Project

description: Li2TiNi2O5 is Caswellsilverite-derived structured and crystallizes in the monoclinic C2/m 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 corners with six LiO6 octahedra, edges with two equivalent LiO6 octahedra, edges with four equivalent TiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of Li–O bond distances ranging from 2.05–2.13 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent NiO6 octahedra, corners with four LiO6 octahedra, edges with three LiO6 octahedra, edges with three equivalent TiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–9°. There are a spread of Li–O bond distances ranging from 1.99–2.23 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with four equivalent NiO6 octahedra, edges with four LiO6 octahedra, edges with four equivalent TiO6 octahedra, and edges with four equivalent NiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Li–O bond distances ranging from 2.05–2.16 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent NiO6 octahedra, corners with four equivalent TiO6 octahedra, edges with five NiO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Ti–O bond distances ranging from 1.86–2.16 Å. There are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with two equivalent TiO6 octahedra, corners with two equivalent NiO6 octahedra, edges with two equivalent TiO6 octahedra, edges with five LiO6 octahedra, and edges with five NiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. There are a spread of Ni–O bond distances ranging from 2.00–2.22 Å. In the second Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with four equivalent NiO6 octahedra, edges with three equivalent TiO6 octahedra, edges with three equivalent NiO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. There are a spread of Ni–O bond distances ranging from 2.05–2.13 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+, one Ti4+, and four Ni2+ atoms to form OLiTiNi4 octahedra that share corners with six OLi3Ti2Ni octahedra and edges with twelve OLiTiNi4 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. In the second O2- site, O2- is bonded to three Li1+ and three Ni2+ atoms to form OLi3Ni3 octahedra that share corners with six OLi3TiNi2 octahedra and edges with twelve OLiTiNi4 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the third O2- site, O2- is bonded to two equivalent Li1+, two equivalent Ti4+, and two equivalent Ni2+ atoms to form OLi2Ti2Ni2 octahedra that share corners with six OLi3TiNi2 octahedra and edges with twelve OLi3Ti2Ni octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the fourth O2- site, O2- is bonded to three equivalent Li1+, one Ti4+, and two Ni2+ atoms to form OLi3TiNi2 octahedra that share corners with six OLi3TiNi2 octahedra and edges with twelve OLiTiNi4 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. In the fifth O2- site, O2- is bonded to three Li1+, two equivalent Ti4+, and one Ni2+ atom to form OLi3Ti2Ni octahedra that share corners with six OLi3Ti2Ni octahedra and edges with twelve OLiTiNi4 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. In the sixth O2- site, O2- is bonded to two equivalent Li1+, two equivalent Ti4+, and two equivalent Ni2+ atoms to form OLi2Ti2Ni2 octahedra that share corners with six OLi2Ti2Ni2 octahedra and edges with twelve OLi3TiNi2 octahedra. The corner-sharing octahedra tilt angles range from 0–4°.