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Title: Materials Data on CsC3(SeN)3 by Materials Project

Abstract

CsC3(NSe)3 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of two CsC3(NSe)3 sheets oriented in the (0, 1, 0) direction. Cs1+ is bonded in a 6-coordinate geometry to six N+2.33- atoms. There are a spread of Cs–N bond distances ranging from 3.29–3.36 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a single-bond geometry to one N+2.33- and one Se2- atom. The C–N bond length is 1.17 Å. The C–Se bond length is 1.84 Å. In the second C4+ site, C4+ is bonded in a distorted single-bond geometry to one N+2.33- and one Se2- atom. The C–N bond length is 1.18 Å. The C–Se bond length is 1.83 Å. There are two inequivalent N+2.33- sites. In the first N+2.33- site, N+2.33- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one C4+ atom. In the second N+2.33- site, N+2.33- is bonded in a single-bond geometry to two equivalent Cs1+ and one C4+ atom. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted single-bond geometry to one C4+ atom. In the second Se2- site, Se2- is bonded inmore » a 1-coordinate geometry to one C4+ atom.« less

Publication Date:
Other Number(s):
mp-569889
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; CsC3(SeN)3; C-Cs-N-Se
OSTI Identifier:
1275319
DOI:
10.17188/1275319

Citation Formats

The Materials Project. Materials Data on CsC3(SeN)3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1275319.
The Materials Project. Materials Data on CsC3(SeN)3 by Materials Project. United States. doi:10.17188/1275319.
The Materials Project. 2020. "Materials Data on CsC3(SeN)3 by Materials Project". United States. doi:10.17188/1275319. https://www.osti.gov/servlets/purl/1275319. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1275319,
title = {Materials Data on CsC3(SeN)3 by Materials Project},
author = {The Materials Project},
abstractNote = {CsC3(NSe)3 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of two CsC3(NSe)3 sheets oriented in the (0, 1, 0) direction. Cs1+ is bonded in a 6-coordinate geometry to six N+2.33- atoms. There are a spread of Cs–N bond distances ranging from 3.29–3.36 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a single-bond geometry to one N+2.33- and one Se2- atom. The C–N bond length is 1.17 Å. The C–Se bond length is 1.84 Å. In the second C4+ site, C4+ is bonded in a distorted single-bond geometry to one N+2.33- and one Se2- atom. The C–N bond length is 1.18 Å. The C–Se bond length is 1.83 Å. There are two inequivalent N+2.33- sites. In the first N+2.33- site, N+2.33- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one C4+ atom. In the second N+2.33- site, N+2.33- is bonded in a single-bond geometry to two equivalent Cs1+ and one C4+ atom. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted single-bond geometry to one C4+ atom. In the second Se2- site, Se2- is bonded in a 1-coordinate geometry to one C4+ atom.},
doi = {10.17188/1275319},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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