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Title: Materials Data on Co2H21S3(NO2)6 by Materials Project

Abstract

Co2H4SO6(NH3)5NH2(SO3)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four ammonia molecules, twenty ammonia molecules, eight sulfur trioxide molecules, and four Co2H4SO6 clusters. In each Co2H4SO6 cluster, there are two inequivalent Co+2.50+ sites. In the first Co+2.50+ site, Co+2.50+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of Co–O bond distances ranging from 1.88–2.37 Å. In the second Co+2.50+ site, Co+2.50+ is bonded in a 4-coordinate geometry to three O2- atoms. There are a spread of Co–O bond distances ranging from 1.96–2.10 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.54 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99more » Å. S2- is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.47 Å) and one longer (1.48 Å) S–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to two Co+2.50+ and two H1+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one H1+ and one S2- atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two Co+2.50+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two Co+2.50+ and one H1+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one S2- atom.« less

Publication Date:
Other Number(s):
mp-744397
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; Co2H21S3(NO2)6; Co-H-N-O-S
OSTI Identifier:
1288234
DOI:
https://doi.org/10.17188/1288234

Citation Formats

The Materials Project. Materials Data on Co2H21S3(NO2)6 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1288234.
The Materials Project. Materials Data on Co2H21S3(NO2)6 by Materials Project. United States. doi:https://doi.org/10.17188/1288234
The Materials Project. 2019. "Materials Data on Co2H21S3(NO2)6 by Materials Project". United States. doi:https://doi.org/10.17188/1288234. https://www.osti.gov/servlets/purl/1288234. Pub date:Thu Apr 18 00:00:00 EDT 2019
@article{osti_1288234,
title = {Materials Data on Co2H21S3(NO2)6 by Materials Project},
author = {The Materials Project},
abstractNote = {Co2H4SO6(NH3)5NH2(SO3)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four ammonia molecules, twenty ammonia molecules, eight sulfur trioxide molecules, and four Co2H4SO6 clusters. In each Co2H4SO6 cluster, there are two inequivalent Co+2.50+ sites. In the first Co+2.50+ site, Co+2.50+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of Co–O bond distances ranging from 1.88–2.37 Å. In the second Co+2.50+ site, Co+2.50+ is bonded in a 4-coordinate geometry to three O2- atoms. There are a spread of Co–O bond distances ranging from 1.96–2.10 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.54 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. S2- is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.47 Å) and one longer (1.48 Å) S–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to two Co+2.50+ and two H1+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one H1+ and one S2- atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two Co+2.50+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two Co+2.50+ and one H1+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one S2- atom.},
doi = {10.17188/1288234},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {4}
}