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Title: Materials Data on La3Br6N by Materials Project

Abstract

La3NBr6 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 2-coordinate geometry to two equivalent N3- and six Br1- atoms. There are one shorter (2.44 Å) and one longer (2.47 Å) La–N bond lengths. There are a spread of La–Br bond distances ranging from 2.99–3.42 Å. In the second La3+ site, La3+ is bonded in a 1-coordinate geometry to one N3- and six Br1- atoms. The La–N bond length is 2.37 Å. There are a spread of La–Br bond distances ranging from 2.96–3.34 Å. In the third La3+ site, La3+ is bonded in a 1-coordinate geometry to one N3- and seven Br1- atoms. The La–N bond length is 2.29 Å. There are a spread of La–Br bond distances ranging from 2.97–3.43 Å. N3- is bonded to four La3+ atoms to form NLa4 tetrahedra that share corners with three equivalent BrLa4 tetrahedra, an edgeedge with one NLa4 tetrahedra, and an edgeedge with one BrLa4 tetrahedra. There are six inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 3-coordinate geometry to three La3+ atoms. In the second Br1- site, Br1-more » is bonded in a 3-coordinate geometry to three La3+ atoms. In the third Br1- site, Br1- is bonded in a 3-coordinate geometry to three La3+ atoms. In the fourth Br1- site, Br1- is bonded to four La3+ atoms to form distorted BrLa4 tetrahedra that share corners with three equivalent NLa4 tetrahedra, an edgeedge with one NLa4 tetrahedra, and an edgeedge with one BrLa4 tetrahedra. In the fifth Br1- site, Br1- is bonded in a 4-coordinate geometry to four La3+ atoms. In the sixth Br1- site, Br1- is bonded in an L-shaped geometry to two La3+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-29197
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; La3Br6N; Br-La-N
OSTI Identifier:
1203570
DOI:
https://doi.org/10.17188/1203570

Citation Formats

The Materials Project. Materials Data on La3Br6N by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1203570.
The Materials Project. Materials Data on La3Br6N by Materials Project. United States. doi:https://doi.org/10.17188/1203570
The Materials Project. 2020. "Materials Data on La3Br6N by Materials Project". United States. doi:https://doi.org/10.17188/1203570. https://www.osti.gov/servlets/purl/1203570. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1203570,
title = {Materials Data on La3Br6N by Materials Project},
author = {The Materials Project},
abstractNote = {La3NBr6 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 2-coordinate geometry to two equivalent N3- and six Br1- atoms. There are one shorter (2.44 Å) and one longer (2.47 Å) La–N bond lengths. There are a spread of La–Br bond distances ranging from 2.99–3.42 Å. In the second La3+ site, La3+ is bonded in a 1-coordinate geometry to one N3- and six Br1- atoms. The La–N bond length is 2.37 Å. There are a spread of La–Br bond distances ranging from 2.96–3.34 Å. In the third La3+ site, La3+ is bonded in a 1-coordinate geometry to one N3- and seven Br1- atoms. The La–N bond length is 2.29 Å. There are a spread of La–Br bond distances ranging from 2.97–3.43 Å. N3- is bonded to four La3+ atoms to form NLa4 tetrahedra that share corners with three equivalent BrLa4 tetrahedra, an edgeedge with one NLa4 tetrahedra, and an edgeedge with one BrLa4 tetrahedra. There are six inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 3-coordinate geometry to three La3+ atoms. In the second Br1- site, Br1- is bonded in a 3-coordinate geometry to three La3+ atoms. In the third Br1- site, Br1- is bonded in a 3-coordinate geometry to three La3+ atoms. In the fourth Br1- site, Br1- is bonded to four La3+ atoms to form distorted BrLa4 tetrahedra that share corners with three equivalent NLa4 tetrahedra, an edgeedge with one NLa4 tetrahedra, and an edgeedge with one BrLa4 tetrahedra. In the fifth Br1- site, Br1- is bonded in a 4-coordinate geometry to four La3+ atoms. In the sixth Br1- site, Br1- is bonded in an L-shaped geometry to two La3+ atoms.},
doi = {10.17188/1203570},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}