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Title: Materials Data on C3S4 by Materials Project

Abstract

C3S4 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two 3h,7h-1,2,4,5,6,8-hexathia-s-indacene-3,7-dithione molecules and four C3S4 clusters. In each C3S4 cluster, there are three inequivalent C+2.67+ sites. In the first C+2.67+ site, C+2.67+ is bonded in a distorted bent 120 degrees geometry to two S2- atoms. There is one shorter (1.74 Å) and one longer (1.75 Å) C–S bond length. In the second C+2.67+ site, C+2.67+ is bonded in a distorted single-bond geometry to one S2- atom. The C–S bond length is 1.77 Å. In the third C+2.67+ site, C+2.67+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.67 Å) and one longer (1.73 Å) C–S bond length. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a water-like geometry to two C+2.67+ atoms. In the second S2- site, S2- is bonded in a 2-coordinate geometry to one C+2.67+ and one S2- atom. The S–S bond length is 2.07 Å. In the third S2- site, S2- is bonded in a distorted water-like geometry to one C+2.67+ and one S2- atom. In the fourth S2- site, S2- is bonded in a single-bondmore » geometry to one C+2.67+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1203337
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; C3S4; C-S
OSTI Identifier:
1681601
DOI:
https://doi.org/10.17188/1681601

Citation Formats

The Materials Project. Materials Data on C3S4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1681601.
The Materials Project. Materials Data on C3S4 by Materials Project. United States. doi:https://doi.org/10.17188/1681601
The Materials Project. 2020. "Materials Data on C3S4 by Materials Project". United States. doi:https://doi.org/10.17188/1681601. https://www.osti.gov/servlets/purl/1681601. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1681601,
title = {Materials Data on C3S4 by Materials Project},
author = {The Materials Project},
abstractNote = {C3S4 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two 3h,7h-1,2,4,5,6,8-hexathia-s-indacene-3,7-dithione molecules and four C3S4 clusters. In each C3S4 cluster, there are three inequivalent C+2.67+ sites. In the first C+2.67+ site, C+2.67+ is bonded in a distorted bent 120 degrees geometry to two S2- atoms. There is one shorter (1.74 Å) and one longer (1.75 Å) C–S bond length. In the second C+2.67+ site, C+2.67+ is bonded in a distorted single-bond geometry to one S2- atom. The C–S bond length is 1.77 Å. In the third C+2.67+ site, C+2.67+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.67 Å) and one longer (1.73 Å) C–S bond length. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a water-like geometry to two C+2.67+ atoms. In the second S2- site, S2- is bonded in a 2-coordinate geometry to one C+2.67+ and one S2- atom. The S–S bond length is 2.07 Å. In the third S2- site, S2- is bonded in a distorted water-like geometry to one C+2.67+ and one S2- atom. In the fourth S2- site, S2- is bonded in a single-bond geometry to one C+2.67+ atom.},
doi = {10.17188/1681601},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}