DOI: 10.17188/1289608
title: Materials Data on Li7Y7ZrS16 by Materials Project

description: Li7Y7ZrS16 crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six S2- atoms to form LiS6 octahedra that share corners with two equivalent ZrS6 octahedra, corners with four YS6 octahedra, edges with five LiS6 octahedra, and edges with six YS6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Li–S bond distances ranging from 2.70–2.85 Å. In the second Li1+ site, Li1+ is bonded to six S2- atoms to form LiS6 octahedra that share corners with six YS6 octahedra, edges with two equivalent ZrS6 octahedra, edges with four LiS6 octahedra, and edges with four YS6 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. There are a spread of Li–S bond distances ranging from 2.70–2.73 Å. In the third Li1+ site, Li1+ is bonded to six S2- atoms to form LiS6 octahedra that share corners with six YS6 octahedra, edges with six LiS6 octahedra, and edges with six YS6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.72 Å) and four longer (2.73 Å) Li–S bond lengths. In the fourth Li1+ site, Li1+ is bonded to six S2- atoms to form LiS6 octahedra that share corners with six YS6 octahedra, edges with six LiS6 octahedra, and edges with six YS6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are four shorter (2.72 Å) and two longer (2.74 Å) Li–S bond lengths. There are four inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to six S2- atoms to form YS6 octahedra that share corners with six LiS6 octahedra, edges with two equivalent ZrS6 octahedra, edges with four LiS6 octahedra, and edges with four YS6 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. There are two shorter (2.73 Å) and four longer (2.74 Å) Y–S bond lengths. In the second Y3+ site, Y3+ is bonded to six S2- atoms to form YS6 octahedra that share corners with six LiS6 octahedra, edges with six LiS6 octahedra, and edges with six YS6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are four shorter (2.73 Å) and two longer (2.74 Å) Y–S bond lengths. In the third Y3+ site, Y3+ is bonded to six S2- atoms to form YS6 octahedra that share corners with four LiS6 octahedra, an edgeedge with one ZrS6 octahedra, edges with five YS6 octahedra, and edges with six LiS6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.71 Å) and four longer (2.75 Å) Y–S bond lengths. In the fourth Y3+ site, Y3+ is bonded to six S2- atoms to form YS6 octahedra that share corners with six LiS6 octahedra, edges with six LiS6 octahedra, and edges with six YS6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.73 Å) and four longer (2.74 Å) Y–S bond lengths. Zr4+ is bonded to six S2- atoms to form ZrS6 octahedra that share corners with four equivalent LiS6 octahedra, edges with four equivalent LiS6 octahedra, and edges with six YS6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.58 Å) and four longer (2.61 Å) Zr–S bond lengths. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Li1+, two equivalent Y3+, and one Zr4+ atom to form SLi2Y2Zr square pyramids that share corners with four equivalent SLi3Y3 octahedra, corners with five SLi2Y2Zr square pyramids, edges with two equivalent SLi3Y3 octahedra, and edges with six SLi2Y2Zr square pyramids. The corner-sharing octahedral tilt angles are 4°. In the second S2- site, S2- is bonded to two Li1+, two Y3+, and one Zr4+ atom to form SLi2Y2Zr square pyramids that share corners with two equivalent SLi3Y3 octahedra, corners with seven SLi2Y2Zr square pyramids, edges with five SLi3Y3 octahedra, and edges with three SLi2Y2Zr square pyramids. The corner-sharing octahedra tilt angles range from 0–2°. In the third S2- site, S2- is bonded to three Li1+ and three Y3+ atoms to form SLi3Y3 octahedra that share corners with four SLi3Y3 octahedra, corners with two equivalent SLi2Y2Zr square pyramids, edges with seven SLi3Y3 octahedra, and edges with five SLi2Y2Zr square pyramids. The corner-sharing octahedra tilt angles range from 0–1°. In the fourth S2- site, S2- is bonded to three Li1+ and three Y3+ atoms to form a mixture of edge and corner-sharing SLi3Y3 octahedra. The corner-sharing octahedral tilt angles are 0°. In the fifth S2- site, S2- is bonded to three Li1+ and three Y3+ atoms to form SLi3Y3 octahedra that share corners with four equivalent SLi3Y3 octahedra, corners with two equivalent SLi2Y2Zr square pyramids, edges with eleven SLi3Y3 octahedra, and an edgeedge with one SLi2Y2Zr square pyramid. The corner-sharing octahedral tilt angles are 0°.