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Title: Materials Data on CsMn2N3 by Materials Project

Abstract

CsMn2N3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of Cs–N bond distances ranging from 3.07–3.28 Å. In the second Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to four N3- atoms. There are two shorter (3.20 Å) and two longer (3.48 Å) Cs–N bond lengths. There are two inequivalent Mn4+ sites. In the first Mn4+ site, Mn4+ is bonded in a trigonal non-coplanar geometry to three N3- atoms. There is two shorter (1.74 Å) and one longer (1.80 Å) Mn–N bond length. In the second Mn4+ site, Mn4+ is bonded to four N3- atoms to form edge-sharing MnN4 tetrahedra. There are a spread of Mn–N bond distances ranging from 1.75–1.89 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a 3-coordinate geometry to one Cs1+ and three Mn4+ atoms. In the second N3- site, N3- is bonded in a distorted L-shaped geometry to two equivalent Cs1+ and two Mn4+ atoms. In the third N3- site, N3- is bonded in a distorted water-likemore » geometry to two Cs1+ and two Mn4+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1029801
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; CsMn2N3; Cs-Mn-N
OSTI Identifier:
1717656
DOI:
https://doi.org/10.17188/1717656

Citation Formats

The Materials Project. Materials Data on CsMn2N3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1717656.
The Materials Project. Materials Data on CsMn2N3 by Materials Project. United States. doi:https://doi.org/10.17188/1717656
The Materials Project. 2020. "Materials Data on CsMn2N3 by Materials Project". United States. doi:https://doi.org/10.17188/1717656. https://www.osti.gov/servlets/purl/1717656. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1717656,
title = {Materials Data on CsMn2N3 by Materials Project},
author = {The Materials Project},
abstractNote = {CsMn2N3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of Cs–N bond distances ranging from 3.07–3.28 Å. In the second Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to four N3- atoms. There are two shorter (3.20 Å) and two longer (3.48 Å) Cs–N bond lengths. There are two inequivalent Mn4+ sites. In the first Mn4+ site, Mn4+ is bonded in a trigonal non-coplanar geometry to three N3- atoms. There is two shorter (1.74 Å) and one longer (1.80 Å) Mn–N bond length. In the second Mn4+ site, Mn4+ is bonded to four N3- atoms to form edge-sharing MnN4 tetrahedra. There are a spread of Mn–N bond distances ranging from 1.75–1.89 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a 3-coordinate geometry to one Cs1+ and three Mn4+ atoms. In the second N3- site, N3- is bonded in a distorted L-shaped geometry to two equivalent Cs1+ and two Mn4+ atoms. In the third N3- site, N3- is bonded in a distorted water-like geometry to two Cs1+ and two Mn4+ atoms.},
doi = {10.17188/1717656},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}