Materials Data on Li27As10 by Materials Project

Abstract

Li27As10 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty-seven inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four As+2.70- atoms to form LiAs4 tetrahedra that share corners with six LiAs6 octahedra, corners with sixteen LiAs4 tetrahedra, edges with six LiAs4 tetrahedra, and faces with two LiAs6 octahedra. The corner-sharing octahedra tilt angles range from 48–58°. There are a spread of Li–As bond distances ranging from 2.60–2.72 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six As+2.70- atoms. There are a spread of Li–As bond distances ranging from 2.86–3.14 Å. In the third Li1+ site, Li1+ is bonded to four As+2.70- atoms to form LiAs4 tetrahedra that share corners with seven LiAs6 octahedra, corners with sixteen LiAs4 tetrahedra, edges with six LiAs4 tetrahedra, and faces with two LiAs6 octahedra. The corner-sharing octahedra tilt angles range from 48–57°. There are a spread of Li–As bond distances ranging from 2.59–2.69 Å. In the fourth Li1+ site, Li1+ is bonded to six As+2.70- atoms to form distorted LiAs6 octahedra that share corners with four LiAs6 octahedra, corners with twenty-four LiAs4 tetrahedra, edges with five LiAs6 octahedra, and faces with eight LiAs4 tetrahedra. The corner-sharing octahedra tilt angles range from 1–7°. There are a spread of Li–As bond distances ranging from 2.85–3.12 Å. In the fifth Li1+ site, Li1+ is bonded to four As+2.70- atoms to form LiAs4 tetrahedra that share corners with nine LiAs6 octahedra, corners with sixteen LiAs4 tetrahedra, edges with six LiAs4 tetrahedra, and a faceface with one LiAs6 octahedra. The corner-sharing octahedra tilt angles range from 45–64°. There are a spread of Li–As bond distances ranging from 2.69–2.71 Å. In the sixth Li1+ site, Li1+ is bonded to four As+2.70- atoms to form LiAs4 tetrahedra that share corners with six LiAs6 octahedra, corners with sixteen LiAs4 tetrahedra, edges with six LiAs4 tetrahedra, and faces with two LiAs6 octahedra. The corner-sharing octahedra tilt angles range from 47–57°. There are a spread of Li–As bond distances ranging from 2.58–2.72 Å. In the seventh Li1+ site, Li1+ is bonded to four As+2.70- atoms to form LiAs4 tetrahedra that share corners with seven LiAs6 octahedra, corners with sixteen LiAs4 tetrahedra, edges with six LiAs4 tetrahedra, and faces with three LiAs6 octahedra. The corner-sharing octahedra tilt angles range from 48–61°. There are a spread of Li–As bond distances ranging from 2.59–2.69 Å. In the eighth Li1+ site, Li1+ is bonded to four As+2.70- atoms to form LiAs4 tetrahedra that share corners with seven LiAs6 octahedra, corners with sixteen LiAs4 tetrahedra, edges with six LiAs4 tetrahedra, and faces with two LiAs6 octahedra. The corner-sharing octahedra tilt angles range from 46–62°. There are a spread of Li–As bond distances ranging from 2.69–2.71 Å. In the ninth Li1+ site, Li1+ is bonded to four As+2.70- atoms to form LiAs4 tetrahedra that share corners with eight LiAs6 octahedra, corners with sixteen LiAs4 tetrahedra, edges with six LiAs4 tetrahedra, and faces with three LiAs6 octahedra. The corner-sharing octahedra tilt angles range from 49–60°. There are a spread of Li–As bond distances ranging from 2.64–2.71 Å. In the tenth Li1+ site, Li1+ is bonded to four As+2.70- atoms to form LiAs4 tetrahedra that share corners with seven LiAs6 octahedra, corners with sixteen LiAs4 tetrahedra, edges with six LiAs4 tetrahedra, and faces with two LiAs6 octahedra. The corner-sharing octahedra tilt angles range from 47–57°. There are a spread of Li–As bond distances ranging from 2.60–2.70 Å. In the eleventh Li1+ site, Li1+ is bonded to six As+2.70- atoms to form distorted LiAs6 octahedra that share corners with four LiAs6 octahedra, corners with twenty-four LiAs4 tetrahedra, edges with seven LiAs6 octahedra, and faces with eight LiAs4 tetrahedra. The corner-sharing octahedra tilt angles range from 1–7°. There are a spread of Li–As bond distances ranging from 2.91–3.12 Å. In the twelfth Li1+ site, Li1+ is bonded to four As+2.70- atoms to form LiAs4 tetrahedra that share corners with eight LiAs6 octahedra, corners with sixteen LiAs4 tetrahedra, edges with six LiAs4 tetrahedra, and faces with two LiAs6 octahedra. The corner-sharing octahedra tilt angles range from 48–61°. There are a spread of Li–As bond distances ranging from 2.59–2.69 Å. In the thirteenth Li1+ site, Li1+ is bonded to four As+2.70- atoms to form LiAs4 tetrahedra that share corners with nine LiAs6 octahedra, corners with sixteen LiAs4 tetrahedra, edges with six LiAs4 tetrahedra, and a faceface with one LiAs6 octahedra. The corner-sharing octahedra tilt angles range from 45–63°. There are a spread of Li–As bond distances ranging from 2.68–2.72 Å. In the fourteenth Li1+ site, Li1+ is bonded to four As+2.70- atoms to form LiAs4 tetrahedra that share corners with seven LiAs6 octahedra, corners with sixteen LiAs4 tetrahedra, edges with six LiAs4 tetrahedra, and faces with three LiAs6 octahedra. The corner-sharing octahedra tilt angles range from 46–58°. There are a spread of Li–As bond distances ranging from 2.57–2.73 Å. In the fifteenth Li1+ site, Li1+ is bonded to four As+2.70- atoms to form LiAs4 tetrahedra that share corners with seven LiAs6 octahedra, corners with sixteen LiAs4 tetrahedra, edges with six LiAs4 tetrahedra, and faces with three LiAs6 octahedra. The corner-sharing octahedra tilt angles range from 48–60°. There are a spread of Li–As bond distances ranging from 2.58–2.67 Å. In the sixteenth Li1+ site, Li1+ is bonded to four As+2.70- atoms to form LiAs4 tetrahedra that share corners with eight LiAs6 octahedra, corners with sixteen LiAs4 tetrahedra, edges with six LiAs4 tetrahedra, and faces with three LiAs6 octahedra. The corner-sharing octahedra tilt angles range from 50–61°. There are a spread of Li–As bond distances ranging from 2.61–2.74 Å. In the seventeenth Li1+ site, Li1+ is bonded to six As+2.70- atoms to form LiAs6 octahedra that share corners with four LiAs6 octahedra, corners with twenty-four LiAs4 tetrahedra, edges with seven LiAs6 octahedra, and faces with eight LiAs4 tetrahedra. The corner-sharing octahedra tilt angles range from 1–7°. There are a spread of Li–As bond distances ranging from 2.98–3.09 Å. In the eighteenth Li1+ site, Li1+ is bonded to four As+2.70- atoms to form LiAs4 tetrahedra that share corners with seven LiAs6 octahedra, corners with sixteen LiAs4 tetrahedra, edges with six LiAs4 tetrahedra, and faces with two LiAs6 octahedra. The corner-sharing octahedra tilt angles range from 45–62°. There are one shorter (2.66 Å) and three longer (2.71 Å) Li–As bond lengths. In the nineteenth Li1+ site, Li1+ is bonded to four As+2.70- atoms to form LiAs4 tetrahedra that share corners with eight LiAs6 octahedra, corners with sixteen LiAs4 tetrahedra, edges with six LiAs4 tetrahedra, and faces with three LiAs6 octahedra. The corner-sharing octahedra tilt angles range from 49–61°. There are a spread of Li–As bond distances ranging from 2.62–2.70 Å. In the twentieth Li1+ site, Li1+ is bonded to six As+2.70- atoms to form distorted LiAs6 octahedra that share corners with four LiAs6 octahedra, corners with twenty-four LiAs4 tetrahedra, edges with six LiAs6 octahedra, and faces with eight LiAs4 tetrahedra. The corner-sharing octahedra tilt angles range from 1–7°. There are a spread of Li–As bond distances ranging from 2.92–3.12 Å. In the twenty-first Li1+ site, Li1+ is bonded to four As+2.70- atoms to form LiAs4 tetrahedra that share corners with five LiAs6 octahedra, corners with sixteen LiAs4 tetrahedra, edges with six LiAs4 tetrahedra, and faces with three LiAs6 octahedra. The corner-sharing octahedra tilt angles range from 50–58°. There are a spread of Li–As bond distances ranging from 2.58–2.73 Å. In the twenty-second Li1+ site, Li1+ is bonded to four As+2.70- atoms to form LiAs4 tetrahedra that share corners with seven LiAs6 octahedra, corners with sixteen LiAs4 tetrahedra, edges with six LiAs4 tetrahedra, and faces with three LiAs6 octahedra. The corner-sharing octahedra tilt angles range from 46–58°. There are a spread of Li–As bond distances ranging from 2.59–2.75 Å. In the twenty-third Li1+ site, Li1+ is bonded to four As+2.70- atoms to form LiAs4 tetrahedra that share corners with eight LiAs6 octahedra, corners with sixteen LiAs4 tetrahedra, edges with six LiAs4 tetrahedra, and faces with two LiAs6 octahedra. The corner-sharing octahedra tilt angles range from 49–60°. There are two shorter (2.60 Å) and two longer (2.67 Å) Li–As bond lengths. In the twenty-fourth Li1+ site, Li1+ is bonded to six As+2.70- atoms to form distorted LiAs6 octahedra that share corners with two equivalent LiAs6 octahedra, corners with twenty-four LiAs4 tetrahedra, edges with eight LiAs6 octahedra, and faces with eight LiAs4 tetrahedra. The corner-sharing octahedra tilt angles range from 1–2°. There are a spread of Li–As bond distances ranging from 2.84–3.10 Å. In the twenty-fifth Li1+ site, Li1+ is bonded to six As+2.70- atoms to form LiAs6 octahedra that share corners with six LiAs6 octahedra, corners with twenty-four LiAs4 tetrahedra, edges with five LiAs6 octahedra, and faces with eight LiAs4 tetrahedra. The corner-sharing octahedra tilt angles range from 1–7°. There are a spread of Li–As bond distances ranging from 2.97–3.10 Å. In the twenty-sixth Li1+ site, Li1+ is bonded to four As+2.70- atoms to form LiAs4 tetrahedra that share corners with eight LiAs6 octahedra, corners with sixteen LiAs4 tetrahedra, edges with six LiAs4 tetrahedra, and faces with three LiAs6 octahedra. The corner-sharing octahedra tilt angles range from 49–61°. There are a spread of Li–As bond distances ranging from 2.60–2.73 Å. In the twenty-seventh Li1+ site, Li1+ is bonded to four As+2.70- atoms to form LiAs4 tetrahedra that share corners with five LiAs6 octahedra, corners with sixteen LiAs4 tetrahedra, edges with six LiAs4 tetrahedra, and faces with three LiAs6 octahedra. The corner-sharing octahedra tilt angles range from 51–60°. There are a spread of Li–As bond distances ranging from 2.59–2.74 Å. There are ten inequivalent As+2.70- sites. In the first As+2.70- site, As+2.70- is bonded in a 8-coordinate geometry to twelve Li1+ atoms. In the second As+2.70- site, As+2.70- is bonded in a 8-coordinate geometry to twelve Li1+ atoms. In the third As+2.70- site, As+2.70- is bonded in a 8-coordinate geometry to twelve Li1+ atoms. In the fourth As+2.70- site, As+2.70- is bonded in a 8-coordinate geometry to twelve Li1+ atoms. In the fifth As+2.70- site, As+2.70- is bonded in a 9-coordinate geometry to thirteen Li1+ atoms. In the sixth As+2.70- site, As+2.70- is bonded in a distorted body-centered cubic geometry to twelve Li1+ atoms. In the seventh As+2.70- site, As+2.70- is bonded in a 8-coordinate geometry to twelve Li1+ atoms. In the eighth As+2.70- site, As+2.70- is bonded in a 8-coordinate geometry to thirteen Li1+ atoms. In the ninth As+2.70- site, As+2.70- is bonded in a distorted body-centered cubic geometry to twelve Li1+ atoms. In the tenth As+2.70- site, As+2.70- is bonded in a 8-coordinate geometry to twelve Li1+ atoms.