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Title: Materials Data on NdBC by Materials Project

Abstract

NdBC crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are five inequivalent Nd sites. In the first Nd site, Nd is bonded in a 11-coordinate geometry to five B and six C atoms. There are a spread of Nd–B bond distances ranging from 2.64–3.01 Å. There are a spread of Nd–C bond distances ranging from 2.61–3.10 Å. In the second Nd site, Nd is bonded in a 2-coordinate geometry to six B and four C atoms. There are a spread of Nd–B bond distances ranging from 2.76–2.88 Å. There are a spread of Nd–C bond distances ranging from 2.69–2.73 Å. In the third Nd site, Nd is bonded in a 9-coordinate geometry to four B and five C atoms. There are a spread of Nd–B bond distances ranging from 2.78–3.00 Å. There are a spread of Nd–C bond distances ranging from 2.57–3.00 Å. In the fourth Nd site, Nd is bonded in a 10-coordinate geometry to five B and five C atoms. There are a spread of Nd–B bond distances ranging from 2.92–2.99 Å. There are a spread of Nd–C bond distances ranging from 2.54–2.91 Å. In the fifth Nd site, Nd is bonded in amore » 11-coordinate geometry to six B and five C atoms. There are a spread of Nd–B bond distances ranging from 2.73–2.99 Å. There are a spread of Nd–C bond distances ranging from 2.61–3.02 Å. There are five inequivalent B sites. In the first B site, B is bonded in a distorted single-bond geometry to five Nd and one C atom. The B–C bond length is 1.49 Å. In the second B site, B is bonded in a bent 150 degrees geometry to five Nd and two C atoms. There is one shorter (1.48 Å) and one longer (1.49 Å) B–C bond length. In the third B site, B is bonded in a distorted single-bond geometry to six Nd and one C atom. The B–C bond length is 1.51 Å. In the fourth B site, B is bonded in a bent 150 degrees geometry to five Nd and two C atoms. There is one shorter (1.46 Å) and one longer (1.50 Å) B–C bond length. In the fifth B site, B is bonded in a bent 150 degrees geometry to five Nd and two C atoms. There is one shorter (1.47 Å) and one longer (1.49 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 Nd and two B atoms. In the second C site, C is bonded in a distorted bent 150 degrees geometry to five Nd and two B atoms. In the third C site, C is bonded in a distorted octahedral geometry to five Nd and one B atom. In the fourth C site, C is bonded in a 1-coordinate geometry to five Nd and one B atom. In the fifth C site, C is bonded in a distorted bent 150 degrees geometry to five Nd and two B atoms.« less

Publication Date:
Other Number(s):
mp-568966
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; NdBC; B-C-Nd
OSTI Identifier:
1274848
DOI:
10.17188/1274848

Citation Formats

The Materials Project. Materials Data on NdBC by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1274848.
The Materials Project. Materials Data on NdBC by Materials Project. United States. doi:10.17188/1274848.
The Materials Project. 2019. "Materials Data on NdBC by Materials Project". United States. doi:10.17188/1274848. https://www.osti.gov/servlets/purl/1274848. Pub date:Thu Jun 06 00:00:00 EDT 2019
@article{osti_1274848,
title = {Materials Data on NdBC by Materials Project},
author = {The Materials Project},
abstractNote = {NdBC crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are five inequivalent Nd sites. In the first Nd site, Nd is bonded in a 11-coordinate geometry to five B and six C atoms. There are a spread of Nd–B bond distances ranging from 2.64–3.01 Å. There are a spread of Nd–C bond distances ranging from 2.61–3.10 Å. In the second Nd site, Nd is bonded in a 2-coordinate geometry to six B and four C atoms. There are a spread of Nd–B bond distances ranging from 2.76–2.88 Å. There are a spread of Nd–C bond distances ranging from 2.69–2.73 Å. In the third Nd site, Nd is bonded in a 9-coordinate geometry to four B and five C atoms. There are a spread of Nd–B bond distances ranging from 2.78–3.00 Å. There are a spread of Nd–C bond distances ranging from 2.57–3.00 Å. In the fourth Nd site, Nd is bonded in a 10-coordinate geometry to five B and five C atoms. There are a spread of Nd–B bond distances ranging from 2.92–2.99 Å. There are a spread of Nd–C bond distances ranging from 2.54–2.91 Å. In the fifth Nd site, Nd is bonded in a 11-coordinate geometry to six B and five C atoms. There are a spread of Nd–B bond distances ranging from 2.73–2.99 Å. There are a spread of Nd–C bond distances ranging from 2.61–3.02 Å. There are five inequivalent B sites. In the first B site, B is bonded in a distorted single-bond geometry to five Nd and one C atom. The B–C bond length is 1.49 Å. In the second B site, B is bonded in a bent 150 degrees geometry to five Nd and two C atoms. There is one shorter (1.48 Å) and one longer (1.49 Å) B–C bond length. In the third B site, B is bonded in a distorted single-bond geometry to six Nd and one C atom. The B–C bond length is 1.51 Å. In the fourth B site, B is bonded in a bent 150 degrees geometry to five Nd and two C atoms. There is one shorter (1.46 Å) and one longer (1.50 Å) B–C bond length. In the fifth B site, B is bonded in a bent 150 degrees geometry to five Nd and two C atoms. There is one shorter (1.47 Å) and one longer (1.49 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 Nd and two B atoms. In the second C site, C is bonded in a distorted bent 150 degrees geometry to five Nd and two B atoms. In the third C site, C is bonded in a distorted octahedral geometry to five Nd and one B atom. In the fourth C site, C is bonded in a 1-coordinate geometry to five Nd and one B atom. In the fifth C site, C is bonded in a distorted bent 150 degrees geometry to five Nd and two B atoms.},
doi = {10.17188/1274848},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {6}
}

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