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Title: Materials Data on CeBN2 by Materials Project

Abstract

CeBN2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded in a 9-coordinate geometry to nine N3- atoms. There are a spread of Ce–N bond distances ranging from 2.47–3.02 Å. In the second Ce3+ site, Ce3+ is bonded in a 8-coordinate geometry to eight N3- atoms. There are a spread of Ce–N bond distances ranging from 2.32–2.78 Å. In the third Ce3+ site, Ce3+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of Ce–N bond distances ranging from 2.40–2.66 Å. There are three inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three N3- atoms. There are a spread of B–N bond distances ranging from 1.45–1.49 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three N3- atoms. There are a spread of B–N bond distances ranging from 1.44–1.49 Å. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three N3- atoms. There is one shorter (1.47 Å) and two longer (1.49 Å) B–N bond length. There are sixmore » inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted bent 120 degrees geometry to three Ce3+ and two B3+ atoms. In the second N3- site, N3- is bonded in a distorted bent 120 degrees geometry to four Ce3+ and two B3+ atoms. In the third N3- site, N3- is bonded in a 1-coordinate geometry to four Ce3+ and one B3+ atom. In the fourth N3- site, N3- is bonded in a distorted single-bond geometry to five Ce3+ and one B3+ atom. In the fifth N3- site, N3- is bonded in a 1-coordinate geometry to four Ce3+ and one B3+ atom. In the sixth N3- site, N3- is bonded in a distorted bent 120 degrees geometry to three Ce3+ and two B3+ atoms.« less

Publication Date:
Other Number(s):
mp-29595
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; CeBN2; B-Ce-N
OSTI Identifier:
1204044
DOI:
https://doi.org/10.17188/1204044

Citation Formats

The Materials Project. Materials Data on CeBN2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1204044.
The Materials Project. Materials Data on CeBN2 by Materials Project. United States. doi:https://doi.org/10.17188/1204044
The Materials Project. 2020. "Materials Data on CeBN2 by Materials Project". United States. doi:https://doi.org/10.17188/1204044. https://www.osti.gov/servlets/purl/1204044. Pub date:Sat Jul 18 00:00:00 EDT 2020
@article{osti_1204044,
title = {Materials Data on CeBN2 by Materials Project},
author = {The Materials Project},
abstractNote = {CeBN2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded in a 9-coordinate geometry to nine N3- atoms. There are a spread of Ce–N bond distances ranging from 2.47–3.02 Å. In the second Ce3+ site, Ce3+ is bonded in a 8-coordinate geometry to eight N3- atoms. There are a spread of Ce–N bond distances ranging from 2.32–2.78 Å. In the third Ce3+ site, Ce3+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of Ce–N bond distances ranging from 2.40–2.66 Å. There are three inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three N3- atoms. There are a spread of B–N bond distances ranging from 1.45–1.49 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three N3- atoms. There are a spread of B–N bond distances ranging from 1.44–1.49 Å. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three N3- atoms. There is one shorter (1.47 Å) and two longer (1.49 Å) B–N bond length. There are six inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted bent 120 degrees geometry to three Ce3+ and two B3+ atoms. In the second N3- site, N3- is bonded in a distorted bent 120 degrees geometry to four Ce3+ and two B3+ atoms. In the third N3- site, N3- is bonded in a 1-coordinate geometry to four Ce3+ and one B3+ atom. In the fourth N3- site, N3- is bonded in a distorted single-bond geometry to five Ce3+ and one B3+ atom. In the fifth N3- site, N3- is bonded in a 1-coordinate geometry to four Ce3+ and one B3+ atom. In the sixth N3- site, N3- is bonded in a distorted bent 120 degrees geometry to three Ce3+ and two B3+ atoms.},
doi = {10.17188/1204044},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}