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Title: Materials Data on LaCrN3 by Materials Project

Abstract

LaCrN3 is Esseneite-derived structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first 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 2.50–2.89 Å. In the second La3+ site, La3+ is bonded to six N3- atoms to form LaN6 octahedra that share corners with six equivalent CrN4 tetrahedra and edges with two equivalent LaN6 octahedra. There are a spread of La–N bond distances ranging from 2.42–2.59 Å. Cr6+ is bonded to four N3- atoms to form CrN4 tetrahedra that share corners with three equivalent LaN6 octahedra and corners with two equivalent CrN4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–73°. There are a spread of Cr–N bond distances ranging from 1.65–1.87 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a 1-coordinate geometry to three La3+ and one Cr6+ atom. In the second N3- site, N3- is bonded in a 1-coordinate geometry to two La3+ and one Cr6+ atom. In the third N3- site, N3- is bonded in a 2-coordinate geometry to two equivalent La3+ andmore » two equivalent Cr6+ atoms.« less

Publication Date:
Other Number(s):
mp-989612
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; LaCrN3; Cr-La-N
OSTI Identifier:
1316905
DOI:
https://doi.org/10.17188/1316905

Citation Formats

The Materials Project. Materials Data on LaCrN3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1316905.
The Materials Project. Materials Data on LaCrN3 by Materials Project. United States. doi:https://doi.org/10.17188/1316905
The Materials Project. 2020. "Materials Data on LaCrN3 by Materials Project". United States. doi:https://doi.org/10.17188/1316905. https://www.osti.gov/servlets/purl/1316905. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1316905,
title = {Materials Data on LaCrN3 by Materials Project},
author = {The Materials Project},
abstractNote = {LaCrN3 is Esseneite-derived structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first 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 2.50–2.89 Å. In the second La3+ site, La3+ is bonded to six N3- atoms to form LaN6 octahedra that share corners with six equivalent CrN4 tetrahedra and edges with two equivalent LaN6 octahedra. There are a spread of La–N bond distances ranging from 2.42–2.59 Å. Cr6+ is bonded to four N3- atoms to form CrN4 tetrahedra that share corners with three equivalent LaN6 octahedra and corners with two equivalent CrN4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–73°. There are a spread of Cr–N bond distances ranging from 1.65–1.87 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a 1-coordinate geometry to three La3+ and one Cr6+ atom. In the second N3- site, N3- is bonded in a 1-coordinate geometry to two La3+ and one Cr6+ atom. In the third N3- site, N3- is bonded in a 2-coordinate geometry to two equivalent La3+ and two equivalent Cr6+ atoms.},
doi = {10.17188/1316905},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}