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Title: Materials Data on CoH8(SO6)2 by Materials Project

Abstract

CoH8(SO6)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two CoH8(SO6)2 clusters. Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent SO4 tetrahedra. There are a spread of Co–O bond distances ranging from 1.96–2.04 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 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. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one CoO6 octahedra. The corner-sharing octahedral tilt angles are 38°. There are a spread of S–O bond distances ranging from 1.47–1.52 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded inmore » a bent 150 degrees geometry to one Co4+ and one S6+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Co4+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Co4+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a single-bond geometry to one S6+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1178433
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; CoH8(SO6)2; Co-H-O-S
OSTI Identifier:
1683712
DOI:
https://doi.org/10.17188/1683712

Citation Formats

The Materials Project. Materials Data on CoH8(SO6)2 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1683712.
The Materials Project. Materials Data on CoH8(SO6)2 by Materials Project. United States. doi:https://doi.org/10.17188/1683712
The Materials Project. 2019. "Materials Data on CoH8(SO6)2 by Materials Project". United States. doi:https://doi.org/10.17188/1683712. https://www.osti.gov/servlets/purl/1683712. Pub date:Fri Jan 11 00:00:00 EST 2019
@article{osti_1683712,
title = {Materials Data on CoH8(SO6)2 by Materials Project},
author = {The Materials Project},
abstractNote = {CoH8(SO6)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two CoH8(SO6)2 clusters. Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent SO4 tetrahedra. There are a spread of Co–O bond distances ranging from 1.96–2.04 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 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. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one CoO6 octahedra. The corner-sharing octahedral tilt angles are 38°. There are a spread of S–O bond distances ranging from 1.47–1.52 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Co4+ and one S6+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Co4+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Co4+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a single-bond geometry to one S6+ atom.},
doi = {10.17188/1683712},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}