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Title: Materials Data on Sb4H8C2S7N by Materials Project

Abstract

(CH3)2NH2Sb4S7 crystallizes in the orthorhombic Cmce space group. The structure is one-dimensional and consists of eight dimethylazanium molecules and four Sb4S7 ribbons oriented in the (1, 0, 0) direction. In each Sb4S7 ribbon, there are three inequivalent Sb+0.25+ sites. In the first Sb+0.25+ site, Sb+0.25+ is bonded in a 3-coordinate geometry to three S2- atoms. There are one shorter (2.50 Å) and two longer (2.51 Å) Sb–S bond lengths. In the second Sb+0.25+ site, Sb+0.25+ is bonded in a distorted rectangular see-saw-like geometry to three S2- atoms. There are two shorter (2.47 Å) and one longer (2.54 Å) Sb–S bond lengths. In the third Sb+0.25+ site, Sb+0.25+ is bonded in a distorted T-shaped geometry to three S2- atoms. There are one shorter (2.43 Å) and two longer (2.52 Å) Sb–S bond lengths. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted single-bond geometry to one Sb+0.25+ atom. In the second S2- site, S2- is bonded in a water-like geometry to two Sb+0.25+ atoms. In the third S2- site, S2- is bonded in a water-like geometry to one Sb+0.25+ and one S2- atom. The S–S bond length is 2.09 Å. In the fourthmore » S2- site, S2- is bonded in a water-like geometry to two equivalent Sb+0.25+ atoms. In the fifth S2- site, S2- is bonded in a water-like geometry to two Sb+0.25+ atoms.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-736261
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; Sb4H8C2S7N; C-H-N-S-Sb
OSTI Identifier:
1287855
DOI:
10.17188/1287855

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Sb4H8C2S7N by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1287855.
Persson, Kristin, & Project, Materials. Materials Data on Sb4H8C2S7N by Materials Project. United States. doi:10.17188/1287855.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Sb4H8C2S7N by Materials Project". United States. doi:10.17188/1287855. https://www.osti.gov/servlets/purl/1287855. Pub date:Fri May 29 00:00:00 EDT 2020
@article{osti_1287855,
title = {Materials Data on Sb4H8C2S7N by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {(CH3)2NH2Sb4S7 crystallizes in the orthorhombic Cmce space group. The structure is one-dimensional and consists of eight dimethylazanium molecules and four Sb4S7 ribbons oriented in the (1, 0, 0) direction. In each Sb4S7 ribbon, there are three inequivalent Sb+0.25+ sites. In the first Sb+0.25+ site, Sb+0.25+ is bonded in a 3-coordinate geometry to three S2- atoms. There are one shorter (2.50 Å) and two longer (2.51 Å) Sb–S bond lengths. In the second Sb+0.25+ site, Sb+0.25+ is bonded in a distorted rectangular see-saw-like geometry to three S2- atoms. There are two shorter (2.47 Å) and one longer (2.54 Å) Sb–S bond lengths. In the third Sb+0.25+ site, Sb+0.25+ is bonded in a distorted T-shaped geometry to three S2- atoms. There are one shorter (2.43 Å) and two longer (2.52 Å) Sb–S bond lengths. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted single-bond geometry to one Sb+0.25+ atom. In the second S2- site, S2- is bonded in a water-like geometry to two Sb+0.25+ atoms. In the third S2- site, S2- is bonded in a water-like geometry to one Sb+0.25+ and one S2- atom. The S–S bond length is 2.09 Å. In the fourth S2- site, S2- is bonded in a water-like geometry to two equivalent Sb+0.25+ atoms. In the fifth S2- site, S2- is bonded in a water-like geometry to two Sb+0.25+ atoms.},
doi = {10.17188/1287855},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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