Materials Data on CuH10SO9 by Materials Project

doi:10.17188/1277430

Title: Materials Data on CuH10SO9 by Materials Project

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Abstract

Cu(OH)2Cu(H3O2)2(H2)3(HO2)2(H2SO2)2(O2)2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of one copper(ii) hydroxide molecule, four hydrogen molecules, two hydrogen peroxide molecules, two hydrogen peroxide molecules, one Cu(H3O2)2 cluster, and two H2SO2 clusters. In the Cu(H3O2)2 cluster, Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (1.82 Å) and two longer (2.20 Å) Cu–O bond lengths. There are three 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 1.01 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. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Cu2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu2+ and one H1+ atom. In each H2SO2 cluster, there are two inequivalent H1+ sites.more »« less

Authors:: The Materials Project

Publication Date:: Fri Jun 23 00:00:00 EDT 2017

Other Number(s):: mp-605120

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; CuH10SO9; Cu-H-O-S

OSTI Identifier:: 1277430

DOI:: https://doi.org/10.17188/1277430

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                    The Materials Project. Materials Data on CuH10SO9 by Materials Project.  United States: N. p., 2017. 
        Web.  doi:10.17188/1277430.

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                    The Materials Project. Materials Data on CuH10SO9 by Materials Project.  United States.  doi:https://doi.org/10.17188/1277430

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                    The Materials Project. 2017.  
"Materials Data on CuH10SO9 by Materials Project".  United States.  doi:https://doi.org/10.17188/1277430.  https://www.osti.gov/servlets/purl/1277430. Pub date:Fri Jun 23 00:00:00 EDT 2017

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@article{osti_1277430,

  title        = {Materials Data on CuH10SO9 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Cu(OH)2Cu(H3O2)2(H2)3(HO2)2(H2SO2)2(O2)2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of one copper(ii) hydroxide molecule, four hydrogen molecules, two hydrogen peroxide molecules, two hydrogen peroxide molecules, one Cu(H3O2)2 cluster, and two H2SO2 clusters. In the Cu(H3O2)2 cluster, Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (1.82 Å) and two longer (2.20 Å) Cu–O bond lengths. There are three 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 1.01 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. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Cu2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu2+ and one H1+ atom. In each H2SO2 cluster, there are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one S6+ atom. The H–S bond length is 1.39 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. S6+ is bonded in a trigonal non-coplanar geometry to one H1+ and two O2- atoms. There is one shorter (1.48 Å) and one longer (1.69 Å) S–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one H1+ and one S6+ atom.},

  doi          = {10.17188/1277430},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Fri Jun 23 00:00:00 EDT 2017},

  month        = {Fri Jun 23 00:00:00 EDT 2017}

}

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DOI: https://doi.org/10.17188/1277430

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