Materials Data on CoH8SO8 by Materials Project

doi:10.17188/1288279

Title: Materials Data on CoH8SO8 by Materials Project

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Abstract

CoH8SO8 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two CoH8SO8 clusters. Co2+ 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 2.08–2.15 Å. There are eight 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 0.99 Å. 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 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 0.98 Å. In the fifth 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 sixth 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 seventh H1+ site, H1+ ismore »« less

Authors:: The Materials Project

Publication Date:: 2020-04-30

Other Number(s):: mp-744576

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; CoH8SO8; Co-H-O-S

OSTI Identifier:: 1288279

DOI:: https://doi.org/10.17188/1288279

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                    The Materials Project. Materials Data on CoH8SO8 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1288279.

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                    The Materials Project. Materials Data on CoH8SO8 by Materials Project.  United States.  doi:https://doi.org/10.17188/1288279

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                    The Materials Project. 2020.  
"Materials Data on CoH8SO8 by Materials Project".  United States.  doi:https://doi.org/10.17188/1288279.  https://www.osti.gov/servlets/purl/1288279. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1288279,

  title        = {Materials Data on CoH8SO8 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CoH8SO8 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two CoH8SO8 clusters. Co2+ 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 2.08–2.15 Å. There are eight 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 0.99 Å. 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 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 0.98 Å. In the fifth 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 sixth 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 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 O2- atom. The H–O bond length is 0.98 Å. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 51–54°. There is one shorter (1.48 Å) and three longer (1.50 Å) S–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Co2+ and two H1+ atoms. 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 2-coordinate geometry to one Co2+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Co2+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one Co2+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the eighth O2- site, O2- is bonded in a distorted water-like geometry to one Co2+ and two H1+ atoms.},

  doi          = {10.17188/1288279},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1288279

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