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Title: Materials Data on La5B4N9 by Materials Project

Abstract

La5B4N9 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. there are four inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 9-coordinate geometry to nine N3- atoms. There are a spread of La–N bond distances ranging from 2.48–3.08 Å. In the second La3+ site, La3+ is bonded in a 8-coordinate geometry to eight N3- atoms. There are a spread of La–N bond distances ranging from 2.57–2.82 Å. In the third La3+ site, La3+ is bonded to seven N3- atoms to form distorted edge-sharing LaN7 pentagonal bipyramids. There are a spread of La–N bond distances ranging from 2.40–2.86 Å. In the fourth La3+ site, La3+ is bonded in a 9-coordinate geometry to nine N3- atoms. There are a spread of La–N bond distances ranging from 2.50–2.93 Å. There are three inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three N3- atoms. There is one shorter (1.47 Å) and two longer (1.49 Å) B–N bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three N3- atoms. There is one shorter (1.44 Å) and two longer (1.48 Å) B–N bondmore » length. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three N3- atoms. There are a spread of B–N bond distances ranging from 1.43–1.50 Å. There are seven inequivalent N3- sites. In the first N3- site, N3- is bonded in a 1-coordinate geometry to five La3+ and one B3+ atom. In the second N3- site, N3- is bonded in a distorted single-bond geometry to five La3+ and one B3+ atom. In the third N3- site, N3- is bonded in a distorted single-bond geometry to five La3+ and one B3+ atom. In the fourth N3- site, N3- is bonded in a 1-coordinate geometry to five La3+ and one B3+ atom. In the fifth N3- site, N3- is bonded in a distorted water-like geometry to four La3+ and two B3+ atoms. In the sixth N3- site, N3- is bonded in a distorted water-like geometry to four La3+ and two equivalent B3+ atoms. In the seventh N3- site, N3- is bonded in a distorted single-bond geometry to five La3+ and one B3+ atom.« less

Publication Date:
Other Number(s):
mp-29594
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; La5B4N9; B-La-N
OSTI Identifier:
1204043
DOI:
https://doi.org/10.17188/1204043

Citation Formats

The Materials Project. Materials Data on La5B4N9 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1204043.
The Materials Project. Materials Data on La5B4N9 by Materials Project. United States. doi:https://doi.org/10.17188/1204043
The Materials Project. 2020. "Materials Data on La5B4N9 by Materials Project". United States. doi:https://doi.org/10.17188/1204043. https://www.osti.gov/servlets/purl/1204043. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1204043,
title = {Materials Data on La5B4N9 by Materials Project},
author = {The Materials Project},
abstractNote = {La5B4N9 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. there are four inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 9-coordinate geometry to nine N3- atoms. There are a spread of La–N bond distances ranging from 2.48–3.08 Å. In the second La3+ site, La3+ is bonded in a 8-coordinate geometry to eight N3- atoms. There are a spread of La–N bond distances ranging from 2.57–2.82 Å. In the third La3+ site, La3+ is bonded to seven N3- atoms to form distorted edge-sharing LaN7 pentagonal bipyramids. There are a spread of La–N bond distances ranging from 2.40–2.86 Å. In the fourth La3+ site, La3+ is bonded in a 9-coordinate geometry to nine N3- atoms. There are a spread of La–N bond distances ranging from 2.50–2.93 Å. There are three inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three N3- atoms. There is one shorter (1.47 Å) and two longer (1.49 Å) B–N bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three N3- atoms. There is one shorter (1.44 Å) and two longer (1.48 Å) B–N bond length. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three N3- atoms. There are a spread of B–N bond distances ranging from 1.43–1.50 Å. There are seven inequivalent N3- sites. In the first N3- site, N3- is bonded in a 1-coordinate geometry to five La3+ and one B3+ atom. In the second N3- site, N3- is bonded in a distorted single-bond geometry to five La3+ and one B3+ atom. In the third N3- site, N3- is bonded in a distorted single-bond geometry to five La3+ and one B3+ atom. In the fourth N3- site, N3- is bonded in a 1-coordinate geometry to five La3+ and one B3+ atom. In the fifth N3- site, N3- is bonded in a distorted water-like geometry to four La3+ and two B3+ atoms. In the sixth N3- site, N3- is bonded in a distorted water-like geometry to four La3+ and two equivalent B3+ atoms. In the seventh N3- site, N3- is bonded in a distorted single-bond geometry to five La3+ and one B3+ atom.},
doi = {10.17188/1204043},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}