Materials Data on CuH8S3O10 by Materials Project

doi:10.17188/1744314

Title: Materials Data on CuH8S3O10 by Materials Project

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Abstract

CuH8(SO5)2S crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four hydrogen sulfide molecules and four CuH8(SO5)2 clusters. In each CuH8(SO5)2 cluster, Cu2+ is bonded in a distorted octahedral geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 1.96–2.54 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 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 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 0.98 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. In the fifth 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 sixth 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 seventh H1+ site,more »« less

Authors:: The Materials Project

Publication Date:: 2020-04-29

Other Number(s):: mp-1201234

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; CuH8S3O10; Cu-H-O-S

OSTI Identifier:: 1744314

DOI:: https://doi.org/10.17188/1744314

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                    The Materials Project. Materials Data on CuH8S3O10 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1744314.

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                    The Materials Project. Materials Data on CuH8S3O10 by Materials Project.  United States.  doi:https://doi.org/10.17188/1744314

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                    The Materials Project. 2020.  
"Materials Data on CuH8S3O10 by Materials Project".  United States.  doi:https://doi.org/10.17188/1744314.  https://www.osti.gov/servlets/purl/1744314. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1744314,

  title        = {Materials Data on CuH8S3O10 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CuH8(SO5)2S crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four hydrogen sulfide molecules and four CuH8(SO5)2 clusters. In each CuH8(SO5)2 cluster, Cu2+ is bonded in a distorted octahedral geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 1.96–2.54 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 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 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 0.98 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. In the fifth 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 sixth 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 seventh 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 eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are two inequivalent S+3.33+ sites. In the first S+3.33+ site, S+3.33+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of S–O bond distances ranging from 1.45–1.49 Å. In the second S+3.33+ site, S+3.33+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of S–O bond distances ranging from 1.46–1.49 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Cu2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Cu2+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Cu2+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Cu2+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu2+ and one S+3.33+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one S+3.33+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one S+3.33+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Cu2+ and one S+3.33+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one S+3.33+ atom. In the tenth O2- site, O2- is bonded in a single-bond geometry to one S+3.33+ atom.},

  doi          = {10.17188/1744314},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1744314

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