Materials Data on CuH10SO9 by Materials Project

doi:10.17188/1287168

Title: Materials Data on CuH10SO9 by Materials Project

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Abstract

CuH8SO9H2 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of two hydrogen molecules and one CuH8SO9 ribbon oriented in the (0, 1, 1) direction. In the CuH8SO9 ribbon, there are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a distorted square co-planar geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 2.01–2.67 Å. In the second Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.90 Å) and two longer (1.95 Å) Cu–O bond length. 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 0.98 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 distorted bent 150 degrees geometry to two O2- atoms. There is one shorter (1.01 Å)more »« less

Authors:: The Materials Project

Publication Date:: Mon Jul 20 00:00:00 EDT 2020

Other Number(s):: mp-720417

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:: 1287168

DOI:: https://doi.org/10.17188/1287168

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                    The Materials Project. Materials Data on CuH10SO9 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1287168.

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                    The Materials Project. Materials Data on CuH10SO9 by Materials Project.  United States.  doi:https://doi.org/10.17188/1287168

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                    The Materials Project. 2020.  
"Materials Data on CuH10SO9 by Materials Project".  United States.  doi:https://doi.org/10.17188/1287168.  https://www.osti.gov/servlets/purl/1287168. Pub date:Mon Jul 20 00:00:00 EDT 2020

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@article{osti_1287168,

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

  author       = {The Materials Project},

  abstractNote = {CuH8SO9H2 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of two hydrogen molecules and one CuH8SO9 ribbon oriented in the (0, 1, 1) direction. In the CuH8SO9 ribbon, there are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a distorted square co-planar geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 2.01–2.67 Å. In the second Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.90 Å) and two longer (1.95 Å) Cu–O bond length. 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 0.98 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 distorted bent 150 degrees geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.66 Å) H–O bond length. 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 0.99 Å. S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.45–1.63 Å. There are nine 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 water-like geometry to one Cu2+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted water-like geometry to three H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cu2+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one Cu2+ and one O2- atom. The O–O bond length is 1.46 Å. In the sixth O2- site, O2- is bonded in a single-bond geometry to one Cu2+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one S6+ and one O2- atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one S6+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one S6+ atom.},

  doi          = {10.17188/1287168},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Mon Jul 20 00:00:00 EDT 2020},

  month        = {Mon Jul 20 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1287168

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