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Title: Materials Data on Ce2Br3N by Materials Project

Abstract

Ce2NBr3 crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. there are two inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded in a 2-coordinate geometry to two equivalent N3- and five Br1- atoms. There are one shorter (2.34 Å) and one longer (2.35 Å) Ce–N bond lengths. There are a spread of Ce–Br bond distances ranging from 3.01–3.32 Å. In the second Ce3+ site, Ce3+ is bonded in a 2-coordinate geometry to two equivalent N3- and six Br1- atoms. There are one shorter (2.31 Å) and one longer (2.37 Å) Ce–N bond lengths. There are a spread of Ce–Br bond distances ranging from 3.04–3.33 Å. N3- is bonded to four Ce3+ atoms to form edge-sharing NCe4 tetrahedra. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted T-shaped geometry to three Ce3+ atoms. In the second Br1- site, Br1- is bonded in a 4-coordinate geometry to four Ce3+ atoms. In the third Br1- site, Br1- is bonded in a 4-coordinate geometry to four Ce3+ atoms.

Authors:
Publication Date:
Other Number(s):
mp-570537
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; Ce2Br3N; Br-Ce-N
OSTI Identifier:
1275762
DOI:
https://doi.org/10.17188/1275762

Citation Formats

The Materials Project. Materials Data on Ce2Br3N by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1275762.
The Materials Project. Materials Data on Ce2Br3N by Materials Project. United States. doi:https://doi.org/10.17188/1275762
The Materials Project. 2020. "Materials Data on Ce2Br3N by Materials Project". United States. doi:https://doi.org/10.17188/1275762. https://www.osti.gov/servlets/purl/1275762. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1275762,
title = {Materials Data on Ce2Br3N by Materials Project},
author = {The Materials Project},
abstractNote = {Ce2NBr3 crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. there are two inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded in a 2-coordinate geometry to two equivalent N3- and five Br1- atoms. There are one shorter (2.34 Å) and one longer (2.35 Å) Ce–N bond lengths. There are a spread of Ce–Br bond distances ranging from 3.01–3.32 Å. In the second Ce3+ site, Ce3+ is bonded in a 2-coordinate geometry to two equivalent N3- and six Br1- atoms. There are one shorter (2.31 Å) and one longer (2.37 Å) Ce–N bond lengths. There are a spread of Ce–Br bond distances ranging from 3.04–3.33 Å. N3- is bonded to four Ce3+ atoms to form edge-sharing NCe4 tetrahedra. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted T-shaped geometry to three Ce3+ atoms. In the second Br1- site, Br1- is bonded in a 4-coordinate geometry to four Ce3+ atoms. In the third Br1- site, Br1- is bonded in a 4-coordinate geometry to four Ce3+ atoms.},
doi = {10.17188/1275762},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}