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Title: Materials Data on La3(CrN3)2 by Materials Project

Abstract

La3Cr2N6 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two 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 2.55–2.74 Å. In the second La3+ site, La3+ is bonded in a body-centered cubic geometry to eight equivalent N3- atoms. All La–N bond lengths are 2.60 Å. Cr+4.50+ is bonded to five N3- atoms to form corner-sharing CrN5 square pyramids. There is one shorter (1.83 Å) and four longer (1.95 Å) Cr–N bond length. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to five equivalent La3+ and one Cr+4.50+ atom to form distorted NLa5Cr octahedra that share corners with sixteen NLa5Cr octahedra, edges with eight equivalent NLa5Cr octahedra, and faces with four equivalent NLa4Cr2 octahedra. The corner-sharing octahedra tilt angles range from 12–54°. In the second N3- site, N3- is bonded to four La3+ and two equivalent Cr+4.50+ atoms to form distorted NLa4Cr2 octahedra that share corners with fourteen NLa5Cr octahedra, edges with three equivalent NLa4Cr2 octahedra, and faces with six NLa5Cr octahedra. The corner-sharing octahedra tilt angles range frommore » 0–63°.« less

Publication Date:
Other Number(s):
mp-569565
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; La3(CrN3)2; Cr-La-N
OSTI Identifier:
1275157
DOI:
10.17188/1275157

Citation Formats

The Materials Project. Materials Data on La3(CrN3)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1275157.
The Materials Project. Materials Data on La3(CrN3)2 by Materials Project. United States. doi:10.17188/1275157.
The Materials Project. 2020. "Materials Data on La3(CrN3)2 by Materials Project". United States. doi:10.17188/1275157. https://www.osti.gov/servlets/purl/1275157. Pub date:Tue Jul 14 00:00:00 EDT 2020
@article{osti_1275157,
title = {Materials Data on La3(CrN3)2 by Materials Project},
author = {The Materials Project},
abstractNote = {La3Cr2N6 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two 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 2.55–2.74 Å. In the second La3+ site, La3+ is bonded in a body-centered cubic geometry to eight equivalent N3- atoms. All La–N bond lengths are 2.60 Å. Cr+4.50+ is bonded to five N3- atoms to form corner-sharing CrN5 square pyramids. There is one shorter (1.83 Å) and four longer (1.95 Å) Cr–N bond length. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to five equivalent La3+ and one Cr+4.50+ atom to form distorted NLa5Cr octahedra that share corners with sixteen NLa5Cr octahedra, edges with eight equivalent NLa5Cr octahedra, and faces with four equivalent NLa4Cr2 octahedra. The corner-sharing octahedra tilt angles range from 12–54°. In the second N3- site, N3- is bonded to four La3+ and two equivalent Cr+4.50+ atoms to form distorted NLa4Cr2 octahedra that share corners with fourteen NLa5Cr octahedra, edges with three equivalent NLa4Cr2 octahedra, and faces with six NLa5Cr octahedra. The corner-sharing octahedra tilt angles range from 0–63°.},
doi = {10.17188/1275157},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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