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Title: Materials Data on LaBC by Materials Project

Abstract

LaBC crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are five inequivalent La sites. In the first La site, La is bonded in a 11-coordinate geometry to five B and six C atoms. There are a spread of La–B bond distances ranging from 2.70–3.06 Å. There are a spread of La–C bond distances ranging from 2.68–3.17 Å. In the second La site, La is bonded in a 8-coordinate geometry to three B and five C atoms. There are a spread of La–B bond distances ranging from 2.86–3.03 Å. There are a spread of La–C bond distances ranging from 2.60–3.08 Å. In the third La site, La is bonded in a 5-coordinate geometry to five B and five C atoms. There are a spread of La–B bond distances ranging from 3.01–3.11 Å. There are a spread of La–C bond distances ranging from 2.60–2.98 Å. In the fourth La site, La is bonded in a 2-coordinate geometry to six B and four C atoms. There are a spread of La–B bond distances ranging from 2.80–2.92 Å. There are a spread of La–C bond distances ranging from 2.76–2.82 Å. In the fifth La site, La is bonded in amore » 11-coordinate geometry to six B and five C atoms. There are a spread of La–B bond distances ranging from 2.77–3.08 Å. There are a spread of La–C bond distances ranging from 2.70–3.12 Å. There are five inequivalent B sites. In the first B site, B is bonded in a distorted single-bond geometry to five La and one C atom. The B–C bond length is 1.48 Å. In the second B site, B is bonded in a bent 150 degrees geometry to five La and two C atoms. Both B–C bond lengths are 1.48 Å. In the third B site, B is bonded in a bent 150 degrees geometry to five La and two C atoms. There is one shorter (1.47 Å) and one longer (1.49 Å) B–C bond length. In the fourth B site, B is bonded in a distorted single-bond geometry to six La and one C atom. The B–C bond length is 1.50 Å. In the fifth B site, B is bonded in a distorted bent 150 degrees geometry to four La and two C atoms. There is one shorter (1.46 Å) and one longer (1.48 Å) B–C bond length. There are five inequivalent C sites. In the first C site, C is bonded in a distorted bent 150 degrees geometry to five La and two B atoms. In the second C site, C is bonded in a distorted bent 150 degrees geometry to five La and two B atoms. In the third C site, C is bonded in a 6-coordinate geometry to five La and one B atom. In the fourth C site, C is bonded in a 1-coordinate geometry to five La and one B atom. In the fifth C site, C is bonded in a distorted bent 150 degrees geometry to five La and two B atoms.« less

Publication Date:
Other Number(s):
mp-568090
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; LaBC; B-C-La
OSTI Identifier:
1274243
DOI:
https://doi.org/10.17188/1274243

Citation Formats

The Materials Project. Materials Data on LaBC by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1274243.
The Materials Project. Materials Data on LaBC by Materials Project. United States. doi:https://doi.org/10.17188/1274243
The Materials Project. 2020. "Materials Data on LaBC by Materials Project". United States. doi:https://doi.org/10.17188/1274243. https://www.osti.gov/servlets/purl/1274243. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1274243,
title = {Materials Data on LaBC by Materials Project},
author = {The Materials Project},
abstractNote = {LaBC crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are five inequivalent La sites. In the first La site, La is bonded in a 11-coordinate geometry to five B and six C atoms. There are a spread of La–B bond distances ranging from 2.70–3.06 Å. There are a spread of La–C bond distances ranging from 2.68–3.17 Å. In the second La site, La is bonded in a 8-coordinate geometry to three B and five C atoms. There are a spread of La–B bond distances ranging from 2.86–3.03 Å. There are a spread of La–C bond distances ranging from 2.60–3.08 Å. In the third La site, La is bonded in a 5-coordinate geometry to five B and five C atoms. There are a spread of La–B bond distances ranging from 3.01–3.11 Å. There are a spread of La–C bond distances ranging from 2.60–2.98 Å. In the fourth La site, La is bonded in a 2-coordinate geometry to six B and four C atoms. There are a spread of La–B bond distances ranging from 2.80–2.92 Å. There are a spread of La–C bond distances ranging from 2.76–2.82 Å. In the fifth La site, La is bonded in a 11-coordinate geometry to six B and five C atoms. There are a spread of La–B bond distances ranging from 2.77–3.08 Å. There are a spread of La–C bond distances ranging from 2.70–3.12 Å. There are five inequivalent B sites. In the first B site, B is bonded in a distorted single-bond geometry to five La and one C atom. The B–C bond length is 1.48 Å. In the second B site, B is bonded in a bent 150 degrees geometry to five La and two C atoms. Both B–C bond lengths are 1.48 Å. In the third B site, B is bonded in a bent 150 degrees geometry to five La and two C atoms. There is one shorter (1.47 Å) and one longer (1.49 Å) B–C bond length. In the fourth B site, B is bonded in a distorted single-bond geometry to six La and one C atom. The B–C bond length is 1.50 Å. In the fifth B site, B is bonded in a distorted bent 150 degrees geometry to four La and two C atoms. There is one shorter (1.46 Å) and one longer (1.48 Å) B–C bond length. There are five inequivalent C sites. In the first C site, C is bonded in a distorted bent 150 degrees geometry to five La and two B atoms. In the second C site, C is bonded in a distorted bent 150 degrees geometry to five La and two B atoms. In the third C site, C is bonded in a 6-coordinate geometry to five La and one B atom. In the fourth C site, C is bonded in a 1-coordinate geometry to five La and one B atom. In the fifth C site, C is bonded in a distorted bent 150 degrees geometry to five La and two B atoms.},
doi = {10.17188/1274243},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}