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Title: Materials Data on Li5B4 by Materials Project

Abstract

Li5B4 is beta Plutonium-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent Li sites. In the first Li site, Li is bonded in a 4-coordinate geometry to two equivalent Li and six B atoms. There are one shorter (2.27 Å) and one longer (2.35 Å) Li–Li bond lengths. There are a spread of Li–B bond distances ranging from 2.20–2.45 Å. In the second Li site, Li is bonded in a 5-coordinate geometry to two equivalent Li and seven B atoms. There are one shorter (2.37 Å) and one longer (2.41 Å) Li–Li bond lengths. There are a spread of Li–B bond distances ranging from 2.37–2.81 Å. In the third Li site, Li is bonded to eight Li and four equivalent B atoms to form a mixture of face and corner-sharing LiLi8B4 cuboctahedra. There are one shorter (2.30 Å) and one longer (2.41 Å) Li–Li bond lengths. There are two shorter (2.72 Å) and two longer (2.80 Å) Li–B bond lengths. In the fourth Li site, Li is bonded in a 4-coordinate geometry to two equivalent Li and six B atoms. There are a spread of Li–B bond distances ranging from 2.17–2.47more » Å. There are three inequivalent B sites. In the first B site, B is bonded in a 8-coordinate geometry to four Li and four B atoms. There are a spread of B–B bond distances ranging from 1.72–1.97 Å. In the second B site, B is bonded in a 12-coordinate geometry to ten Li and two B atoms. The B–B bond length is 1.73 Å. In the third B site, B is bonded in a 10-coordinate geometry to six Li and four B atoms.« less

Publication Date:
Other Number(s):
mp-632822
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Li5B4; B-Li
OSTI Identifier:
1279354
DOI:
10.17188/1279354

Citation Formats

The Materials Project. Materials Data on Li5B4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1279354.
The Materials Project. Materials Data on Li5B4 by Materials Project. United States. doi:10.17188/1279354.
The Materials Project. 2020. "Materials Data on Li5B4 by Materials Project". United States. doi:10.17188/1279354. https://www.osti.gov/servlets/purl/1279354. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1279354,
title = {Materials Data on Li5B4 by Materials Project},
author = {The Materials Project},
abstractNote = {Li5B4 is beta Plutonium-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent Li sites. In the first Li site, Li is bonded in a 4-coordinate geometry to two equivalent Li and six B atoms. There are one shorter (2.27 Å) and one longer (2.35 Å) Li–Li bond lengths. There are a spread of Li–B bond distances ranging from 2.20–2.45 Å. In the second Li site, Li is bonded in a 5-coordinate geometry to two equivalent Li and seven B atoms. There are one shorter (2.37 Å) and one longer (2.41 Å) Li–Li bond lengths. There are a spread of Li–B bond distances ranging from 2.37–2.81 Å. In the third Li site, Li is bonded to eight Li and four equivalent B atoms to form a mixture of face and corner-sharing LiLi8B4 cuboctahedra. There are one shorter (2.30 Å) and one longer (2.41 Å) Li–Li bond lengths. There are two shorter (2.72 Å) and two longer (2.80 Å) Li–B bond lengths. In the fourth Li site, Li is bonded in a 4-coordinate geometry to two equivalent Li and six B atoms. There are a spread of Li–B bond distances ranging from 2.17–2.47 Å. There are three inequivalent B sites. In the first B site, B is bonded in a 8-coordinate geometry to four Li and four B atoms. There are a spread of B–B bond distances ranging from 1.72–1.97 Å. In the second B site, B is bonded in a 12-coordinate geometry to ten Li and two B atoms. The B–B bond length is 1.73 Å. In the third B site, B is bonded in a 10-coordinate geometry to six Li and four B atoms.},
doi = {10.17188/1279354},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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