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Title: Materials Data on Ba19Li44 by Materials Project

Abstract

Ba19Li44 is Bergman Structure: Mg32(Al,Zn)49 Bergman-derived structured and crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. there are twelve inequivalent Li sites. In the first Li site, Li is bonded to twelve Li atoms to form face-sharing LiLi12 cuboctahedra. There are a spread of Li–Li bond distances ranging from 2.83–3.10 Å. In the second Li site, Li is bonded in a 12-coordinate geometry to two Li and eight Ba atoms. There are one shorter (3.29 Å) and one longer (3.40 Å) Li–Li bond lengths. There are a spread of Li–Ba bond distances ranging from 3.99–4.13 Å. In the third Li site, Li is bonded in a 2-coordinate geometry to seven Li and five Ba atoms. There are a spread of Li–Li bond distances ranging from 3.12–3.34 Å. There are a spread of Li–Ba bond distances ranging from 3.81–3.99 Å. In the fourth Li site, Li is bonded in a 11-coordinate geometry to six Li and five Ba atoms. There are a spread of Li–Li bond distances ranging from 3.07–3.28 Å. There are a spread of Li–Ba bond distances ranging from 3.83–4.06 Å. In the fifth Li site, Li is bonded to eight Li and four Ba atomsmore » to form a mixture of distorted face and corner-sharing LiBa4Li8 cuboctahedra. There are a spread of Li–Li bond distances ranging from 3.04–3.20 Å. There are two shorter (3.84 Å) and two longer (4.03 Å) Li–Ba bond lengths. In the sixth Li site, Li is bonded in a 12-coordinate geometry to nine Li and three Ba atoms. There are a spread of Li–Li bond distances ranging from 3.07–3.19 Å. There are a spread of Li–Ba bond distances ranging from 3.85–4.10 Å. In the seventh Li site, Li is bonded in a 12-coordinate geometry to six Li and six Ba atoms. There are a spread of Li–Ba bond distances ranging from 3.89–4.17 Å. In the eighth Li site, Li is bonded in a 12-coordinate geometry to five Li and five Ba atoms. There are one shorter (3.05 Å) and one longer (3.25 Å) Li–Li bond lengths. There are a spread of Li–Ba bond distances ranging from 3.81–4.14 Å. In the ninth Li site, Li is bonded in a 12-coordinate geometry to seven Li and five Ba atoms. There are a spread of Li–Li bond distances ranging from 3.04–3.32 Å. There are a spread of Li–Ba bond distances ranging from 3.80–4.02 Å. In the tenth Li site, Li is bonded to eight Li and four Ba atoms to form a mixture of distorted edge, face, and corner-sharing LiBa4Li8 cuboctahedra. There are one shorter (3.03 Å) and one longer (3.11 Å) Li–Li bond lengths. There are a spread of Li–Ba bond distances ranging from 3.88–4.08 Å. In the eleventh Li site, Li is bonded in a 12-coordinate geometry to seven Li and five Ba atoms. The Li–Li bond length is 3.29 Å. There are a spread of Li–Ba bond distances ranging from 3.77–3.98 Å. In the twelfth Li site, Li is bonded in a 12-coordinate geometry to seven Li and five Ba atoms. There are a spread of Li–Ba bond distances ranging from 3.79–4.09 Å. There are six inequivalent Ba sites. In the first Ba site, Ba is bonded in a 11-coordinate geometry to eleven Li and five Ba atoms. There are a spread of Ba–Ba bond distances ranging from 4.14–4.56 Å. In the second Ba site, Ba is bonded in a 1-coordinate geometry to eleven Li and six Ba atoms. There are a spread of Ba–Ba bond distances ranging from 4.25–4.67 Å. In the third Ba site, Ba is bonded in a 8-coordinate geometry to ten Li and six Ba atoms. There are a spread of Ba–Ba bond distances ranging from 4.17–4.39 Å. In the fourth Ba site, Ba is bonded in a 6-coordinate geometry to ten Li and six Ba atoms. Both Ba–Ba bond lengths are 4.19 Å. In the fifth Ba site, Ba is bonded in a 1-coordinate geometry to ten Li and six Ba atoms. The Ba–Ba bond length is 4.81 Å. In the sixth Ba site, Ba is bonded in a 12-coordinate geometry to twelve Li and four equivalent Ba atoms.« less

Publication Date:
Other Number(s):
mp-569841
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; Ba19Li44; Ba-Li
OSTI Identifier:
1275290
DOI:
10.17188/1275290

Citation Formats

The Materials Project. Materials Data on Ba19Li44 by Materials Project. United States: N. p., 2016. Web. doi:10.17188/1275290.
The Materials Project. Materials Data on Ba19Li44 by Materials Project. United States. doi:10.17188/1275290.
The Materials Project. 2016. "Materials Data on Ba19Li44 by Materials Project". United States. doi:10.17188/1275290. https://www.osti.gov/servlets/purl/1275290. Pub date:Wed Mar 23 00:00:00 EDT 2016
@article{osti_1275290,
title = {Materials Data on Ba19Li44 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba19Li44 is Bergman Structure: Mg32(Al,Zn)49 Bergman-derived structured and crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. there are twelve inequivalent Li sites. In the first Li site, Li is bonded to twelve Li atoms to form face-sharing LiLi12 cuboctahedra. There are a spread of Li–Li bond distances ranging from 2.83–3.10 Å. In the second Li site, Li is bonded in a 12-coordinate geometry to two Li and eight Ba atoms. There are one shorter (3.29 Å) and one longer (3.40 Å) Li–Li bond lengths. There are a spread of Li–Ba bond distances ranging from 3.99–4.13 Å. In the third Li site, Li is bonded in a 2-coordinate geometry to seven Li and five Ba atoms. There are a spread of Li–Li bond distances ranging from 3.12–3.34 Å. There are a spread of Li–Ba bond distances ranging from 3.81–3.99 Å. In the fourth Li site, Li is bonded in a 11-coordinate geometry to six Li and five Ba atoms. There are a spread of Li–Li bond distances ranging from 3.07–3.28 Å. There are a spread of Li–Ba bond distances ranging from 3.83–4.06 Å. In the fifth Li site, Li is bonded to eight Li and four Ba atoms to form a mixture of distorted face and corner-sharing LiBa4Li8 cuboctahedra. There are a spread of Li–Li bond distances ranging from 3.04–3.20 Å. There are two shorter (3.84 Å) and two longer (4.03 Å) Li–Ba bond lengths. In the sixth Li site, Li is bonded in a 12-coordinate geometry to nine Li and three Ba atoms. There are a spread of Li–Li bond distances ranging from 3.07–3.19 Å. There are a spread of Li–Ba bond distances ranging from 3.85–4.10 Å. In the seventh Li site, Li is bonded in a 12-coordinate geometry to six Li and six Ba atoms. There are a spread of Li–Ba bond distances ranging from 3.89–4.17 Å. In the eighth Li site, Li is bonded in a 12-coordinate geometry to five Li and five Ba atoms. There are one shorter (3.05 Å) and one longer (3.25 Å) Li–Li bond lengths. There are a spread of Li–Ba bond distances ranging from 3.81–4.14 Å. In the ninth Li site, Li is bonded in a 12-coordinate geometry to seven Li and five Ba atoms. There are a spread of Li–Li bond distances ranging from 3.04–3.32 Å. There are a spread of Li–Ba bond distances ranging from 3.80–4.02 Å. In the tenth Li site, Li is bonded to eight Li and four Ba atoms to form a mixture of distorted edge, face, and corner-sharing LiBa4Li8 cuboctahedra. There are one shorter (3.03 Å) and one longer (3.11 Å) Li–Li bond lengths. There are a spread of Li–Ba bond distances ranging from 3.88–4.08 Å. In the eleventh Li site, Li is bonded in a 12-coordinate geometry to seven Li and five Ba atoms. The Li–Li bond length is 3.29 Å. There are a spread of Li–Ba bond distances ranging from 3.77–3.98 Å. In the twelfth Li site, Li is bonded in a 12-coordinate geometry to seven Li and five Ba atoms. There are a spread of Li–Ba bond distances ranging from 3.79–4.09 Å. There are six inequivalent Ba sites. In the first Ba site, Ba is bonded in a 11-coordinate geometry to eleven Li and five Ba atoms. There are a spread of Ba–Ba bond distances ranging from 4.14–4.56 Å. In the second Ba site, Ba is bonded in a 1-coordinate geometry to eleven Li and six Ba atoms. There are a spread of Ba–Ba bond distances ranging from 4.25–4.67 Å. In the third Ba site, Ba is bonded in a 8-coordinate geometry to ten Li and six Ba atoms. There are a spread of Ba–Ba bond distances ranging from 4.17–4.39 Å. In the fourth Ba site, Ba is bonded in a 6-coordinate geometry to ten Li and six Ba atoms. Both Ba–Ba bond lengths are 4.19 Å. In the fifth Ba site, Ba is bonded in a 1-coordinate geometry to ten Li and six Ba atoms. The Ba–Ba bond length is 4.81 Å. In the sixth Ba site, Ba is bonded in a 12-coordinate geometry to twelve Li and four equivalent Ba atoms.},
doi = {10.17188/1275290},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2016},
month = {3}
}

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