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Title: Materials Data on SbH8C2S2Br3N4O by Materials Project

Abstract

(C2SbN4H8S2Br3)2O2 crystallizes in the orthorhombic Cmce space group. The structure is zero-dimensional and consists of eight water molecules and four C2SbN4H8S2Br3 clusters. In each C2SbN4H8S2Br3 cluster, C4+ is bonded in a distorted trigonal planar geometry to two N3- and one S2- atom. There is one shorter (1.32 Å) and one longer (1.33 Å) C–N bond length. The C–S bond length is 1.75 Å. Sb5+ is bonded to two equivalent S2- and four Br1- atoms to form edge-sharing SbS2Br4 octahedra. Both Sb–S bond lengths are 2.60 Å. There are a spread of Sb–Br bond distances ranging from 2.68–3.18 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. In the second N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+more » site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. S2- is bonded in a distorted water-like geometry to one C4+ and one Sb5+ atom. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted single-bond geometry to one Sb5+ atom. In the second Br1- site, Br1- is bonded in a single-bond geometry to one Sb5+ atom. In the third Br1- site, Br1- is bonded in an L-shaped geometry to two equivalent Sb5+ atoms.« less

Publication Date:
Other Number(s):
mp-1204309
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; SbH8C2S2Br3N4O; Br-C-H-N-O-S-Sb
OSTI Identifier:
1749750
DOI:
https://doi.org/10.17188/1749750

Citation Formats

The Materials Project. Materials Data on SbH8C2S2Br3N4O by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1749750.
The Materials Project. Materials Data on SbH8C2S2Br3N4O by Materials Project. United States. doi:https://doi.org/10.17188/1749750
The Materials Project. 2020. "Materials Data on SbH8C2S2Br3N4O by Materials Project". United States. doi:https://doi.org/10.17188/1749750. https://www.osti.gov/servlets/purl/1749750. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1749750,
title = {Materials Data on SbH8C2S2Br3N4O by Materials Project},
author = {The Materials Project},
abstractNote = {(C2SbN4H8S2Br3)2O2 crystallizes in the orthorhombic Cmce space group. The structure is zero-dimensional and consists of eight water molecules and four C2SbN4H8S2Br3 clusters. In each C2SbN4H8S2Br3 cluster, C4+ is bonded in a distorted trigonal planar geometry to two N3- and one S2- atom. There is one shorter (1.32 Å) and one longer (1.33 Å) C–N bond length. The C–S bond length is 1.75 Å. Sb5+ is bonded to two equivalent S2- and four Br1- atoms to form edge-sharing SbS2Br4 octahedra. Both Sb–S bond lengths are 2.60 Å. There are a spread of Sb–Br bond distances ranging from 2.68–3.18 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. In the second N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. S2- is bonded in a distorted water-like geometry to one C4+ and one Sb5+ atom. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted single-bond geometry to one Sb5+ atom. In the second Br1- site, Br1- is bonded in a single-bond geometry to one Sb5+ atom. In the third Br1- site, Br1- is bonded in an L-shaped geometry to two equivalent Sb5+ atoms.},
doi = {10.17188/1749750},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}