DOI: 10.17188/1299792
title: Materials Data on Li5Cu5(SnO6)2 by Materials Project

description: Li5Cu5(SnO6)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 SnO6 octahedra, corners with three CuO6 octahedra, edges with two SnO6 octahedra, edges with three CuO6 octahedra, and edges with four LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–15°. There are a spread of Li–O bond distances ranging from 1.99–2.45 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 SnO6 octahedra, corners with three CuO6 octahedra, edges with two SnO6 octahedra, edges with three CuO6 octahedra, and edges with four LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–19°. There are a spread of Li–O bond distances ranging from 2.03–2.51 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 three equivalent CuO6 octahedra, edges with three equivalent SnO6 octahedra, and edges with four LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–11°. There are a spread of Li–O bond distances ranging from 2.01–2.38 Å. 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 CuO6 octahedra, edges with three equivalent SnO6 octahedra, and edges with four LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–15°. There are a spread of Cu–O bond distances ranging from 1.99–2.47 Å. In the second Cu+2.20+ site, Cu+2.20+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.92–2.58 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 CuO6 octahedra, edges with three equivalent SnO6 octahedra, and edges with four LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–19°. There are a spread of Cu–O bond distances ranging from 1.96–2.59 Å. In the fourth Cu+2.20+ site, Cu+2.20+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with four LiO6 octahedra, edges with three equivalent SnO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 9–15°. There are a spread of Cu–O bond distances ranging from 1.94–2.49 Å. There are two inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 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 6–12°. There are a spread of Sn–O bond distances ranging from 2.05–2.14 Å. In the second Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with four LiO6 octahedra, edges with four LiO6 octahedra, and edges with six CuO6 octahedra. The corner-sharing octahedra tilt angles range from 6–7°. There are four shorter (2.06 Å) and two longer (2.15 Å) Sn–O bond lengths. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+, two Cu+2.20+, and one Sn4+ atom to form distorted OLi3Cu2Sn octahedra that share corners with five OLi3Cu2Sn octahedra, edges with eleven OLi3Cu2Sn octahedra, and an edgeedge with one OLi2Cu2Sn square pyramid. The corner-sharing octahedra tilt angles range from 3–11°. In the second O2- site, O2- is bonded to two Li1+, three Cu+2.20+, and one Sn4+ atom to form distorted OLi2Cu3Sn octahedra that share corners with five OLi3Cu2Sn octahedra, corners with two equivalent OLi2Cu2Sn square pyramids, edges with eight OLi3Cu2Sn octahedra, and edges with three equivalent OLi2Cu2Sn square pyramids. The corner-sharing octahedra tilt angles range from 1–5°. In the third O2- site, O2- is bonded to three Li1+, two Cu+2.20+, and one Sn4+ atom to form distorted OLi3Cu2Sn octahedra that share corners with five OLi3Cu2Sn octahedra, corners with two equivalent OLi2Cu2Sn square pyramids, and edges with eleven OLi3Cu2Sn octahedra. The corner-sharing octahedra tilt angles range from 3–9°. In the fourth O2- site, O2- is bonded to two Li1+, two Cu+2.20+, and one Sn4+ atom to form distorted OLi2Cu2Sn square pyramids that share corners with eight OLi2Cu3Sn octahedra, a cornercorner with one OLi2Cu2Sn square pyramid, edges with seven OLi3Cu2Sn octahedra, and an edgeedge with one OLi2Cu2Sn square pyramid. The corner-sharing octahedra tilt angles range from 10–84°. In the fifth O2- site, O2- is bonded to three Li1+, two Cu+2.20+, and one Sn4+ atom to form OLi3Cu2Sn octahedra that share corners with five OLi3Cu2Sn octahedra, corners with two equivalent OLi2Cu2Sn square pyramids, and edges with eleven OLi3Cu2Sn octahedra. The corner-sharing octahedra tilt angles range from 2–9°. In the sixth O2- site, O2- is bonded to two Li1+, three Cu+2.20+, and one Sn4+ atom to form OLi2Cu3Sn octahedra that share corners with five OLi3Cu2Sn octahedra, corners with two equivalent OLi2Cu2Sn square pyramids, edges with eight OLi3Cu2Sn octahedra, and edges with three equivalent OLi2Cu2Sn square pyramids. The corner-sharing octahedra tilt angles range from 3–11°.