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

Title: Materials Data on CoH20C4SO10 by Materials Project

Abstract

CoC4H20SO10 is beta Polonium structured and crystallizes in the trigonal R-3c space group. The structure is zero-dimensional and consists of six CoC4H20SO10 clusters. Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four CH3O tetrahedra. There are four shorter (2.07 Å) and two longer (2.09 Å) Co–O bond lengths. There are two inequivalent C sites. In the first C site, C is bonded to three H1+ and one O2- atom to form CH3O tetrahedra that share a cornercorner with one CoO6 octahedra. The corner-sharing octahedral tilt angles are 54°. All C–H bond lengths are 1.10 Å. The C–O bond length is 1.43 Å. In the second C site, C is bonded to three H1+ and one O2- atom to form CH3O tetrahedra that share a cornercorner with one CoO6 octahedra. The corner-sharing octahedral tilt angles are 50°. All C–H bond lengths are 1.10 Å. The C–O bond length is 1.44 Å. There are ten inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length ismore » 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the sixth 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 seventh 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 eighth H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the tenth H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.67 Å) H–O bond length. S2- is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.49 Å) and two longer (1.50 Å) S–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Co2+, one C, and one H1+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Co2+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one S2- atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Co2+, one C, and one H1+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one H1+ and one S2- atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1200270
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; CoH20C4SO10; C-Co-H-O-S
OSTI Identifier:
1753753
DOI:
https://doi.org/10.17188/1753753

Citation Formats

The Materials Project. Materials Data on CoH20C4SO10 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1753753.
The Materials Project. Materials Data on CoH20C4SO10 by Materials Project. United States. doi:https://doi.org/10.17188/1753753
The Materials Project. 2019. "Materials Data on CoH20C4SO10 by Materials Project". United States. doi:https://doi.org/10.17188/1753753. https://www.osti.gov/servlets/purl/1753753. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1753753,
title = {Materials Data on CoH20C4SO10 by Materials Project},
author = {The Materials Project},
abstractNote = {CoC4H20SO10 is beta Polonium structured and crystallizes in the trigonal R-3c space group. The structure is zero-dimensional and consists of six CoC4H20SO10 clusters. Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four CH3O tetrahedra. There are four shorter (2.07 Å) and two longer (2.09 Å) Co–O bond lengths. There are two inequivalent C sites. In the first C site, C is bonded to three H1+ and one O2- atom to form CH3O tetrahedra that share a cornercorner with one CoO6 octahedra. The corner-sharing octahedral tilt angles are 54°. All C–H bond lengths are 1.10 Å. The C–O bond length is 1.43 Å. In the second C site, C is bonded to three H1+ and one O2- atom to form CH3O tetrahedra that share a cornercorner with one CoO6 octahedra. The corner-sharing octahedral tilt angles are 50°. All C–H bond lengths are 1.10 Å. The C–O bond length is 1.44 Å. There are ten inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the second 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 third H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the sixth 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 seventh 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 eighth H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the tenth H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.67 Å) H–O bond length. S2- is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.49 Å) and two longer (1.50 Å) S–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Co2+, one C, and one H1+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Co2+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one S2- atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Co2+, one C, and one H1+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one H1+ and one S2- atom.},
doi = {10.17188/1753753},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}