skip to main content
DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on H10C5SeS2BrN3 by Materials Project

Abstract

C3H7NH3C2N2SeS2Br crystallizes in the orthorhombic Pbca space group. The structure is zero-dimensional and consists of eight trimethylazanium molecules and four C2N2SeS2Br clusters. In each C2N2SeS2Br cluster, there are two inequivalent C+1.20+ sites. In the first C+1.20+ site, C+1.20+ is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.18 Å. The C–S bond length is 1.67 Å. In the second C+1.20+ site, C+1.20+ is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.18 Å. The C–S bond length is 1.67 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a single-bond geometry to one C+1.20+ atom. In the second N3- site, N3- is bonded in a single-bond geometry to one C+1.20+ atom. Se2- is bonded in a rectangular see-saw-like geometry to two S2- and two equivalent Br1- atoms. There are one shorter (2.31 Å) and one longer (2.32 Å) Se–S bond lengths. There are one shorter (3.05 Å) and one longer (3.11 Å) Se–Br bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted water-likemore » geometry to one C+1.20+ and one Se2- atom. In the second S2- site, S2- is bonded in a 2-coordinate geometry to one C+1.20+ and one Se2- atom. Br1- is bonded in a 1-coordinate geometry to two equivalent Se2- atoms.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-600217
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; H10C5SeS2BrN3; Br-C-H-N-S-Se
OSTI Identifier:
1268353
DOI:
10.17188/1268353

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on H10C5SeS2BrN3 by Materials Project. United States: N. p., 2014. Web. doi:10.17188/1268353.
Persson, Kristin, & Project, Materials. Materials Data on H10C5SeS2BrN3 by Materials Project. United States. doi:10.17188/1268353.
Persson, Kristin, and Project, Materials. 2014. "Materials Data on H10C5SeS2BrN3 by Materials Project". United States. doi:10.17188/1268353. https://www.osti.gov/servlets/purl/1268353. Pub date:Mon Feb 17 00:00:00 EST 2014
@article{osti_1268353,
title = {Materials Data on H10C5SeS2BrN3 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {C3H7NH3C2N2SeS2Br crystallizes in the orthorhombic Pbca space group. The structure is zero-dimensional and consists of eight trimethylazanium molecules and four C2N2SeS2Br clusters. In each C2N2SeS2Br cluster, there are two inequivalent C+1.20+ sites. In the first C+1.20+ site, C+1.20+ is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.18 Å. The C–S bond length is 1.67 Å. In the second C+1.20+ site, C+1.20+ is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.18 Å. The C–S bond length is 1.67 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a single-bond geometry to one C+1.20+ atom. In the second N3- site, N3- is bonded in a single-bond geometry to one C+1.20+ atom. Se2- is bonded in a rectangular see-saw-like geometry to two S2- and two equivalent Br1- atoms. There are one shorter (2.31 Å) and one longer (2.32 Å) Se–S bond lengths. There are one shorter (3.05 Å) and one longer (3.11 Å) Se–Br bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted water-like geometry to one C+1.20+ and one Se2- atom. In the second S2- site, S2- is bonded in a 2-coordinate geometry to one C+1.20+ and one Se2- atom. Br1- is bonded in a 1-coordinate geometry to two equivalent Se2- atoms.},
doi = {10.17188/1268353},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2014},
month = {2}
}

Dataset:

Save / Share: