Materials Data on Ce4B2N5 by Materials Project
Abstract
Ce4B2N5 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Ce+3.75+ sites. In the first Ce+3.75+ site, Ce+3.75+ is bonded to six N3- atoms to form a mixture of distorted edge and corner-sharing CeN6 pentagonal pyramids. There are a spread of Ce–N bond distances ranging from 2.38–2.62 Å. In the second Ce+3.75+ site, Ce+3.75+ is bonded in a 7-coordinate geometry to seven N3- atoms. There are a spread of Ce–N bond distances ranging from 2.35–2.66 Å. B is bonded in a bent 120 degrees geometry to two N3- atoms. There is one shorter (1.49 Å) and one longer (1.50 Å) B–N bond length. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a 1-coordinate geometry to five Ce+3.75+ and one B atom. In the second N3- site, N3- is bonded to six Ce+3.75+ atoms to form edge-sharing NCe6 octahedra. In the third N3- site, N3- is bonded in a 6-coordinate geometry to five Ce+3.75+ and one B atom.
- Authors:
- Publication Date:
- Other Number(s):
- mp-31017
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- 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)
- Collaborations:
- MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE
- Keywords:
- crystal structure; Ce4B2N5; B-Ce-N
- OSTI Identifier:
- 1205349
- DOI:
- https://doi.org/10.17188/1205349
Citation Formats
The Materials Project. Materials Data on Ce4B2N5 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1205349.
The Materials Project. Materials Data on Ce4B2N5 by Materials Project. United States. doi:https://doi.org/10.17188/1205349
The Materials Project. 2020.
"Materials Data on Ce4B2N5 by Materials Project". United States. doi:https://doi.org/10.17188/1205349. https://www.osti.gov/servlets/purl/1205349. Pub date:Thu Jul 16 00:00:00 EDT 2020
@article{osti_1205349,
title = {Materials Data on Ce4B2N5 by Materials Project},
author = {The Materials Project},
abstractNote = {Ce4B2N5 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Ce+3.75+ sites. In the first Ce+3.75+ site, Ce+3.75+ is bonded to six N3- atoms to form a mixture of distorted edge and corner-sharing CeN6 pentagonal pyramids. There are a spread of Ce–N bond distances ranging from 2.38–2.62 Å. In the second Ce+3.75+ site, Ce+3.75+ is bonded in a 7-coordinate geometry to seven N3- atoms. There are a spread of Ce–N bond distances ranging from 2.35–2.66 Å. B is bonded in a bent 120 degrees geometry to two N3- atoms. There is one shorter (1.49 Å) and one longer (1.50 Å) B–N bond length. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a 1-coordinate geometry to five Ce+3.75+ and one B atom. In the second N3- site, N3- is bonded to six Ce+3.75+ atoms to form edge-sharing NCe6 octahedra. In the third N3- site, N3- is bonded in a 6-coordinate geometry to five Ce+3.75+ and one B atom.},
doi = {10.17188/1205349},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}