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Title: Materials Data on KCrN2 by Materials Project

Abstract

KCrN2 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 10-coordinate geometry to ten N3- atoms. There are a spread of K–N bond distances ranging from 3.03–3.38 Å. In the second K1+ site, K1+ is bonded in a 7-coordinate geometry to seven N3- atoms. There are a spread of K–N bond distances ranging from 2.91–3.34 Å. There are two inequivalent Cr5+ sites. In the first Cr5+ site, Cr5+ is bonded to four N3- atoms to form corner-sharing CrN4 tetrahedra. All Cr–N bond lengths are 1.76 Å. In the second Cr5+ site, Cr5+ is bonded to four N3- atoms to form corner-sharing CrN4 tetrahedra. There are a spread of Cr–N bond distances ranging from 1.76–1.79 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted bent 150 degrees geometry to three K1+ and two equivalent Cr5+ atoms. In the second N3- site, N3- is bonded in a distorted linear geometry to five K1+ and two Cr5+ atoms. In the third N3- site, N3- is bonded in a distorted linear geometry to five K1+ and twomore » Cr5+ atoms. In the fourth N3- site, N3- is bonded in a linear geometry to four K1+ and two equivalent Cr5+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1029673
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; KCrN2; Cr-K-N
OSTI Identifier:
1680402
DOI:
https://doi.org/10.17188/1680402

Citation Formats

The Materials Project. Materials Data on KCrN2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1680402.
The Materials Project. Materials Data on KCrN2 by Materials Project. United States. doi:https://doi.org/10.17188/1680402
The Materials Project. 2020. "Materials Data on KCrN2 by Materials Project". United States. doi:https://doi.org/10.17188/1680402. https://www.osti.gov/servlets/purl/1680402. Pub date:Fri May 01 00:00:00 EDT 2020
@article{osti_1680402,
title = {Materials Data on KCrN2 by Materials Project},
author = {The Materials Project},
abstractNote = {KCrN2 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 10-coordinate geometry to ten N3- atoms. There are a spread of K–N bond distances ranging from 3.03–3.38 Å. In the second K1+ site, K1+ is bonded in a 7-coordinate geometry to seven N3- atoms. There are a spread of K–N bond distances ranging from 2.91–3.34 Å. There are two inequivalent Cr5+ sites. In the first Cr5+ site, Cr5+ is bonded to four N3- atoms to form corner-sharing CrN4 tetrahedra. All Cr–N bond lengths are 1.76 Å. In the second Cr5+ site, Cr5+ is bonded to four N3- atoms to form corner-sharing CrN4 tetrahedra. There are a spread of Cr–N bond distances ranging from 1.76–1.79 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted bent 150 degrees geometry to three K1+ and two equivalent Cr5+ atoms. In the second N3- site, N3- is bonded in a distorted linear geometry to five K1+ and two Cr5+ atoms. In the third N3- site, N3- is bonded in a distorted linear geometry to five K1+ and two Cr5+ atoms. In the fourth N3- site, N3- is bonded in a linear geometry to four K1+ and two equivalent Cr5+ atoms.},
doi = {10.17188/1680402},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}