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Title: Materials Data on Ce3NF6 by Materials Project

Abstract

Ce3NF6 crystallizes in the triclinic P1 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 one N3- and eight F1- atoms. The Ce–N bond length is 2.28 Å. There are a spread of Ce–F bond distances ranging from 2.38–2.93 Å. In the second Ce3+ site, Ce3+ is bonded in a 8-coordinate geometry to two equivalent N3- and six F1- atoms. There are one shorter (2.40 Å) and one longer (2.53 Å) Ce–N bond lengths. There are a spread of Ce–F bond distances ranging from 2.48–2.70 Å. In the third Ce3+ site, Ce3+ is bonded in a 8-coordinate geometry to one N3- and seven F1- atoms. The Ce–N bond length is 2.34 Å. There are a spread of Ce–F bond distances ranging from 2.38–2.63 Å. N3- is bonded in a 4-coordinate geometry to four Ce3+ atoms. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to four Ce3+ atoms. In the second F1- site, F1- is bonded in a 4-coordinate geometry to four Ce3+ atoms. In the third F1- site, F1- is bonded in a distortedmore » trigonal planar geometry to three Ce3+ atoms. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to three Ce3+ atoms. In the fifth F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to three Ce3+ atoms. In the sixth F1- site, F1- is bonded to four Ce3+ atoms to form distorted corner-sharing FCe4 tetrahedra.« less

Publication Date:
Other Number(s):
mp-675921
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; Ce3NF6; Ce-F-N
OSTI Identifier:
1282885
DOI:
https://doi.org/10.17188/1282885

Citation Formats

The Materials Project. Materials Data on Ce3NF6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1282885.
The Materials Project. Materials Data on Ce3NF6 by Materials Project. United States. doi:https://doi.org/10.17188/1282885
The Materials Project. 2020. "Materials Data on Ce3NF6 by Materials Project". United States. doi:https://doi.org/10.17188/1282885. https://www.osti.gov/servlets/purl/1282885. Pub date:Thu Jul 23 00:00:00 EDT 2020
@article{osti_1282885,
title = {Materials Data on Ce3NF6 by Materials Project},
author = {The Materials Project},
abstractNote = {Ce3NF6 crystallizes in the triclinic P1 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 one N3- and eight F1- atoms. The Ce–N bond length is 2.28 Å. There are a spread of Ce–F bond distances ranging from 2.38–2.93 Å. In the second Ce3+ site, Ce3+ is bonded in a 8-coordinate geometry to two equivalent N3- and six F1- atoms. There are one shorter (2.40 Å) and one longer (2.53 Å) Ce–N bond lengths. There are a spread of Ce–F bond distances ranging from 2.48–2.70 Å. In the third Ce3+ site, Ce3+ is bonded in a 8-coordinate geometry to one N3- and seven F1- atoms. The Ce–N bond length is 2.34 Å. There are a spread of Ce–F bond distances ranging from 2.38–2.63 Å. N3- is bonded in a 4-coordinate geometry to four Ce3+ atoms. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to four Ce3+ atoms. In the second F1- site, F1- is bonded in a 4-coordinate geometry to four Ce3+ atoms. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to three Ce3+ atoms. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to three Ce3+ atoms. In the fifth F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to three Ce3+ atoms. In the sixth F1- site, F1- is bonded to four Ce3+ atoms to form distorted corner-sharing FCe4 tetrahedra.},
doi = {10.17188/1282885},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}