U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on CeAsN(O2F)2 by Materials Project
Abstract
(CeAs(O2F)2)2N2 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional and consists of two ammonia molecules and one CeAs(O2F)2 framework. In the CeAs(O2F)2 framework, Ce4+ is bonded in a 8-coordinate geometry to four O2- and four equivalent F1- atoms. There are a spread of Ce–O bond distances ranging from 2.24–2.55 Å. There are two shorter (2.31 Å) and two longer (2.32 Å) Ce–F bond lengths. As5+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.71 Å) and three longer (1.72 Å) As–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Ce4+ and one As5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Ce4+ and one As5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ce4+ and one As5+ atom. F1- is bonded in a distorted bent 120 degrees geometry to two equivalent Ce4+ atoms.
- Authors:
- Publication Date:
- Other Number(s):
- mp-1189824
- 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; CeAsN(O2F)2; As-Ce-F-N-O
- OSTI Identifier:
- 1680207
- DOI:
- https://doi.org/10.17188/1680207
Citation Formats
The Materials Project. Materials Data on CeAsN(O2F)2 by Materials Project. United States: N. p., 2019.
Web. doi:10.17188/1680207.
The Materials Project. Materials Data on CeAsN(O2F)2 by Materials Project. United States. doi:https://doi.org/10.17188/1680207
The Materials Project. 2019.
"Materials Data on CeAsN(O2F)2 by Materials Project". United States. doi:https://doi.org/10.17188/1680207. https://www.osti.gov/servlets/purl/1680207. Pub date:Fri Jan 11 00:00:00 EST 2019
@article{osti_1680207,
title = {Materials Data on CeAsN(O2F)2 by Materials Project},
author = {The Materials Project},
abstractNote = {(CeAs(O2F)2)2N2 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional and consists of two ammonia molecules and one CeAs(O2F)2 framework. In the CeAs(O2F)2 framework, Ce4+ is bonded in a 8-coordinate geometry to four O2- and four equivalent F1- atoms. There are a spread of Ce–O bond distances ranging from 2.24–2.55 Å. There are two shorter (2.31 Å) and two longer (2.32 Å) Ce–F bond lengths. As5+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.71 Å) and three longer (1.72 Å) As–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Ce4+ and one As5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Ce4+ and one As5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ce4+ and one As5+ atom. F1- is bonded in a distorted bent 120 degrees geometry to two equivalent Ce4+ atoms.},
doi = {10.17188/1680207},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}