Materials Data on Li5(YSb2)2 by Materials Project

Abstract

Li5(YSb2)2 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are five inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to five Sb+2.75- atoms to form distorted LiSb5 square pyramids that share corners with two equivalent LiSb6 octahedra, corners with ten YSb6 octahedra, corners with five LiSb4 tetrahedra, an edgeedge with one YSb6 octahedra, edges with two equivalent LiSb6 octahedra, edges with two equivalent LiSb5 square pyramids, edges with three LiSb4 tetrahedra, a faceface with one YSb6 octahedra, and a faceface with one LiSb4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–83°. There are a spread of Li–Sb bond distances ranging from 2.93–3.20 Å. In the second Li1+ site, Li1+ is bonded to six Sb+2.75- atoms to form distorted LiSb6 octahedra that share corners with twelve YSb6 octahedra, corners with two equivalent LiSb5 square pyramids, corners with three equivalent LiSb4 tetrahedra, edges with two equivalent LiSb6 octahedra, edges with two equivalent LiSb5 square pyramids, faces with two YSb6 octahedra, and faces with five LiSb4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–51°. There are a spread of Li–Sb bond distances ranging from 3.02–3.30 Å. In the third Li1+ site, Li1+ is bonded to four Sb+2.75- atoms to form LiSb4 tetrahedra that share corners with six YSb6 octahedra, corners with three equivalent LiSb5 square pyramids, corners with two equivalent LiSb4 tetrahedra, edges with three YSb6 octahedra, an edgeedge with one LiSb5 square pyramid, edges with three LiSb4 tetrahedra, and faces with two equivalent LiSb6 octahedra. The corner-sharing octahedra tilt angles range from 21–56°. There are a spread of Li–Sb bond distances ranging from 2.72–2.91 Å. In the fourth Li1+ site, Li1+ is bonded to four Sb+2.75- atoms to form LiSb4 tetrahedra that share corners with six YSb6 octahedra, corners with two equivalent LiSb5 square pyramids, corners with six LiSb4 tetrahedra, edges with three YSb6 octahedra, an edgeedge with one LiSb4 tetrahedra, faces with two equivalent LiSb6 octahedra, and a faceface with one LiSb5 square pyramid. The corner-sharing octahedra tilt angles range from 19–56°. There are a spread of Li–Sb bond distances ranging from 2.69–2.85 Å. In the fifth Li1+ site, Li1+ is bonded to four Sb+2.75- atoms to form LiSb4 tetrahedra that share corners with three equivalent LiSb6 octahedra, corners with six YSb6 octahedra, corners with six LiSb4 tetrahedra, edges with three YSb6 octahedra, edges with two equivalent LiSb5 square pyramids, edges with two equivalent LiSb4 tetrahedra, and a faceface with one LiSb6 octahedra. The corner-sharing octahedra tilt angles range from 17–59°. There are a spread of Li–Sb bond distances ranging from 2.70–2.83 Å. There are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to six Sb+2.75- atoms to form YSb6 octahedra that share corners with six equivalent LiSb6 octahedra, corners with six equivalent LiSb5 square pyramids, corners with seven LiSb4 tetrahedra, edges with six YSb6 octahedra, an edgeedge with one LiSb5 square pyramid, edges with five LiSb4 tetrahedra, and a faceface with one LiSb6 octahedra. The corner-sharing octahedra tilt angles range from 46–49°. There are a spread of Y–Sb bond distances ranging from 3.14–3.20 Å. In the second Y3+ site, Y3+ is bonded to six Sb+2.75- atoms to form YSb6 octahedra that share corners with six equivalent LiSb6 octahedra, corners with four equivalent LiSb5 square pyramids, corners with eleven LiSb4 tetrahedra, edges with six YSb6 octahedra, edges with four LiSb4 tetrahedra, a faceface with one LiSb6 octahedra, and a faceface with one LiSb5 square pyramid. The corner-sharing octahedral tilt angles are 51°. There are a spread of Y–Sb bond distances ranging from 3.12–3.15 Å. There are four inequivalent Sb+2.75- sites. In the first Sb+2.75- site, Sb+2.75- is bonded in a 7-coordinate geometry to six Li1+ and three Y3+ atoms. In the second Sb+2.75- site, Sb+2.75- is bonded in a 3-coordinate geometry to six Li1+ and three Y3+ atoms. In the third Sb+2.75- site, Sb+2.75- is bonded in a 9-coordinate geometry to six Li1+ and three Y3+ atoms. In the fourth Sb+2.75- site, Sb+2.75- is bonded in a 8-coordinate geometry to five Li1+ and three Y3+ atoms.