Materials Data on CaCuSiH2O5 by Materials Project

doi:10.17188/1285636

Title: Materials Data on CaCuSiH2O5 by Materials Project

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Abstract

CaCuSiH2O5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.51 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.93 Å) and two longer (2.00 Å) Cu–O bond length. In the second Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.96 Å) and two longer (1.98 Å) Cu–O bond length. Si4+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Si–O bond distances ranging from 1.64–1.68 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.04 Å) and one longer (1.57 Å) H–O bond length. 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. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded inmore »« less

Authors:: The Materials Project

Publication Date:: Wed Jul 22 00:00:00 EDT 2020

Other Number(s):: mp-703515

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; CaCuSiH2O5; Ca-Cu-H-O-Si

OSTI Identifier:: 1285636

DOI:: https://doi.org/10.17188/1285636

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                    The Materials Project. Materials Data on CaCuSiH2O5 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1285636.

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                    The Materials Project. Materials Data on CaCuSiH2O5 by Materials Project.  United States.  doi:https://doi.org/10.17188/1285636

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                    The Materials Project. 2020.  
"Materials Data on CaCuSiH2O5 by Materials Project".  United States.  doi:https://doi.org/10.17188/1285636.  https://www.osti.gov/servlets/purl/1285636. Pub date:Wed Jul 22 00:00:00 EDT 2020

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@article{osti_1285636,

  title        = {Materials Data on CaCuSiH2O5 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CaCuSiH2O5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.51 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.93 Å) and two longer (2.00 Å) Cu–O bond length. In the second Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.96 Å) and two longer (1.98 Å) Cu–O bond length. Si4+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Si–O bond distances ranging from 1.64–1.68 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.04 Å) and one longer (1.57 Å) H–O bond length. 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. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+, one Si4+, and one H1+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one Cu2+, and one Si4+ atom. In the third O2- site, O2- is bonded to one Ca2+, two Cu2+, and one Si4+ atom to form distorted corner-sharing OCaCu2Si trigonal pyramids. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one Cu2+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Ca2+ and two H1+ atoms.},

  doi          = {10.17188/1285636},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Jul 22 00:00:00 EDT 2020},

  month        = {Wed Jul 22 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1285636

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