Materials Data on CuSi(HO2)2 by Materials Project

doi:10.17188/1199693

Title: Materials Data on CuSi(HO2)2 by Materials Project

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Abstract

CuSiO3H2O crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Cu2+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.97–2.54 Å. Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. There are two 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 distorted single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Si4+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cu2+ and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cu2+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Cu2+ and two H1+more » atoms.« less

Authors:: The Materials Project

Publication Date:: Tue Oct 11 00:00:00 EDT 2011

Other Number(s):: mp-23731

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; CuSi(HO2)2; Cu-H-O-Si

OSTI Identifier:: 1199693

DOI:: https://doi.org/10.17188/1199693

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                    The Materials Project. Materials Data on CuSi(HO2)2 by Materials Project.  United States: N. p., 2011. 
        Web.  doi:10.17188/1199693.

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                    The Materials Project. Materials Data on CuSi(HO2)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1199693

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                    The Materials Project. 2011.  
"Materials Data on CuSi(HO2)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1199693.  https://www.osti.gov/servlets/purl/1199693. Pub date:Tue Oct 11 00:00:00 EDT 2011

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@article{osti_1199693,

  title        = {Materials Data on CuSi(HO2)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CuSiO3H2O crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Cu2+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.97–2.54 Å. Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. There are two 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 distorted single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Si4+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cu2+ and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cu2+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Cu2+ and two H1+ atoms.},

  doi          = {10.17188/1199693},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Tue Oct 11 00:00:00 EDT 2011},

  month        = {Tue Oct 11 00:00:00 EDT 2011}

}

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DOI: https://doi.org/10.17188/1199693

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Materials Data on CuSi(HO2)2 by Materials Project

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