DOI: 10.17188/1685580
title: Materials Data on Li4Y3ZrO8 by Materials Project

description: Li4Y3ZrO8 is Caswellsilverite-derived structured and crystallizes in the orthorhombic C222 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 two equivalent ZrO6 octahedra, corners with four equivalent LiO6 octahedra, edges with two equivalent ZrO6 octahedra, edges with four equivalent LiO6 octahedra, and edges with six YO6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are four shorter (2.23 Å) and two longer (2.61 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent YO6 octahedra, corners with four equivalent LiO6 octahedra, edges with two equivalent ZrO6 octahedra, edges with four LiO6 octahedra, and edges with six YO6 octahedra. The corner-sharing octahedra tilt angles range from 3–10°. There are a spread of Li–O bond distances ranging from 2.23–2.48 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent YO6 octahedra, corners with four equivalent LiO6 octahedra, edges with two equivalent ZrO6 octahedra, edges with four equivalent LiO6 octahedra, and edges with six YO6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are four shorter (2.26 Å) and two longer (2.52 Å) Li–O bond lengths. There are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to six O2- atoms to form YO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with four equivalent YO6 octahedra, edges with two equivalent YO6 octahedra, edges with two equivalent ZrO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–10°. There are a spread of Y–O bond distances ranging from 2.24–2.36 Å. In the second Y3+ site, Y3+ is bonded to six O2- atoms to form YO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with four equivalent ZrO6 octahedra, edges with four equivalent YO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. All Y–O bond lengths are 2.31 Å. Zr3+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with four equivalent YO6 octahedra, edges with four equivalent YO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are four shorter (2.18 Å) and two longer (2.23 Å) Zr–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+, two Y3+, and one Zr3+ atom to form a mixture of corner and edge-sharing OLi3Y2Zr octahedra. The corner-sharing octahedra tilt angles range from 2–4°. In the second O2- site, O2- is bonded to three Li1+, two equivalent Y3+, and one Zr3+ atom to form a mixture of corner and edge-sharing OLi3Y2Zr octahedra. The corner-sharing octahedra tilt angles range from 0–8°. In the third O2- site, O2- is bonded to three Li1+ and three Y3+ atoms to form a mixture of corner and edge-sharing OLi3Y3 octahedra. The corner-sharing octahedra tilt angles range from 0–8°.