Materials Data on Li27Sb10 by Materials Project

Abstract

Li27Sb10 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are ten inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four Sb+2.70- atoms to form LiSb4 tetrahedra that share corners with seven LiSb6 octahedra, corners with sixteen LiSb4 tetrahedra, edges with six LiSb4 tetrahedra, and faces with three LiSb6 octahedra. The corner-sharing octahedra tilt angles range from 49–57°. There are a spread of Li–Sb bond distances ranging from 2.78–2.86 Å. In the second Li1+ site, Li1+ is bonded to six Sb+2.70- atoms to form distorted LiSb6 octahedra that share corners with four LiSb6 octahedra, corners with twenty-four LiSb4 tetrahedra, edges with seven LiSb6 octahedra, and faces with eight LiSb4 tetrahedra. The corner-sharing octahedra tilt angles range from 1–6°. There are a spread of Li–Sb bond distances ranging from 3.10–3.31 Å. In the third Li1+ site, Li1+ is bonded to four Sb+2.70- atoms to form LiSb4 tetrahedra that share corners with eight LiSb6 octahedra, corners with sixteen LiSb4 tetrahedra, edges with six LiSb4 tetrahedra, and faces with three LiSb6 octahedra. The corner-sharing octahedra tilt angles range from 50–59°. There are a spread of Li–Sb bond distances ranging from 2.77–2.85 Å. In the fourth Li1+ site, Li1+ is bonded to four Sb+2.70- atoms to form LiSb4 tetrahedra that share corners with ten LiSb6 octahedra, corners with sixteen LiSb4 tetrahedra, edges with six LiSb4 tetrahedra, and faces with two LiSb6 octahedra. The corner-sharing octahedra tilt angles range from 47–62°. There are a spread of Li–Sb bond distances ranging from 2.86–2.90 Å. In the fifth Li1+ site, Li1+ is bonded to six Sb+2.70- atoms to form LiSb6 octahedra that share corners with four equivalent LiSb6 octahedra, corners with twenty-four LiSb4 tetrahedra, edges with eight LiSb6 octahedra, and faces with eight LiSb4 tetrahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of Li–Sb bond distances ranging from 3.16–3.31 Å. In the sixth Li1+ site, Li1+ is bonded to four Sb+2.70- atoms to form LiSb4 tetrahedra that share corners with nine LiSb6 octahedra, corners with sixteen LiSb4 tetrahedra, edges with six LiSb4 tetrahedra, and faces with three LiSb6 octahedra. The corner-sharing octahedra tilt angles range from 50–59°. There are a spread of Li–Sb bond distances ranging from 2.81–2.90 Å. In the seventh Li1+ site, Li1+ is bonded to four Sb+2.70- atoms to form LiSb4 tetrahedra that share corners with eight LiSb6 octahedra, corners with sixteen LiSb4 tetrahedra, edges with six LiSb4 tetrahedra, and faces with three LiSb6 octahedra. The corner-sharing octahedra tilt angles range from 48–58°. There are a spread of Li–Sb bond distances ranging from 2.77–2.90 Å. In the eighth Li1+ site, Li1+ is bonded to six Sb+2.70- atoms to form LiSb6 octahedra that share corners with six LiSb6 octahedra, corners with twenty-four LiSb4 tetrahedra, edges with seven LiSb6 octahedra, and faces with eight LiSb4 tetrahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are a spread of Li–Sb bond distances ranging from 3.21–3.29 Å. In the ninth Li1+ site, Li1+ is bonded to four Sb+2.70- atoms to form LiSb4 tetrahedra that share corners with nine LiSb6 octahedra, corners with sixteen LiSb4 tetrahedra, edges with six LiSb4 tetrahedra, and faces with three LiSb6 octahedra. The corner-sharing octahedra tilt angles range from 50–59°. There are a spread of Li–Sb bond distances ranging from 2.78–2.90 Å. In the tenth Li1+ site, Li1+ is bonded to six Sb+2.70- atoms to form distorted LiSb6 octahedra that share corners with four equivalent LiSb6 octahedra, corners with twenty-four LiSb4 tetrahedra, edges with eight LiSb6 octahedra, and faces with eight LiSb4 tetrahedra. The corner-sharing octahedral tilt angles are 1°. There are two shorter (3.09 Å) and four longer (3.29 Å) Li–Sb bond lengths. There are three inequivalent Sb+2.70- sites. In the first Sb+2.70- site, Sb+2.70- is bonded in a 8-coordinate geometry to twelve Li1+ atoms. In the second Sb+2.70- site, Sb+2.70- is bonded in a distorted body-centered cubic geometry to twelve Li1+ atoms. In the third Sb+2.70- site, Sb+2.70- is bonded in a 8-coordinate geometry to thirteen Li1+ atoms.