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Title: 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+more » 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.« less

Authors:
Publication Date:
Other Number(s):
mp-676024
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Research Org.:
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Li27Sb10; Li-Sb
OSTI Identifier:
1282916
DOI:
https://doi.org/10.17188/1282916

Citation Formats

The Materials Project. Materials Data on Li27Sb10 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1282916.
The Materials Project. Materials Data on Li27Sb10 by Materials Project. United States. doi:https://doi.org/10.17188/1282916
The Materials Project. 2020. "Materials Data on Li27Sb10 by Materials Project". United States. doi:https://doi.org/10.17188/1282916. https://www.osti.gov/servlets/purl/1282916. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1282916,
title = {Materials Data on Li27Sb10 by Materials Project},
author = {The Materials Project},
abstractNote = {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.},
doi = {10.17188/1282916},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}