Materials Data on ZnCu3H6(ClO3)2 by Materials Project

doi:10.17188/1705961

Title: Materials Data on ZnCu3H6(ClO3)2 by Materials Project

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Abstract

ZnCu3(OH)6Cl2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Cu2+ is bonded in a distorted square co-planar geometry to four equivalent O2- and two equivalent Cl1- atoms. All Cu–O bond lengths are 2.00 Å. Both Cu–Cl bond lengths are 2.94 Å. Zn2+ is bonded in a distorted octahedral geometry to six equivalent O2- atoms. All Zn–O bond lengths are 2.13 Å. H1+ is bonded in a single-bond geometry to one O2- and one Cl1- atom. The H–O bond length is 1.00 Å. The H–Cl bond length is 2.06 Å. O2- is bonded in a distorted single-bond geometry to two equivalent Cu2+, one Zn2+, and one H1+ atom. Cl1- is bonded in a 6-coordinate geometry to three equivalent Cu2+ and three equivalent H1+ atoms.

Publication Date:: 2019-01-11

Other Number(s):: mp-1189352

DOE Contract Number:: AC02-05CH11231

Research Org.:: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Collaborations:: The Materials Project; MIT; UC Berkeley; Duke; U Louvain

Subject:: 36 MATERIALS SCIENCE; Cl-Cu-H-O-Zn; ZnCu3H6(ClO3)2; crystal structure

OSTI Identifier:: 1705961

DOI:: https://doi.org/10.17188/1705961

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                    Materials Data on ZnCu3H6(ClO3)2 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1705961.

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                    Materials Data on ZnCu3H6(ClO3)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1705961

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                    2019.  
"Materials Data on ZnCu3H6(ClO3)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1705961.  https://www.osti.gov/servlets/purl/1705961. Pub date:Fri Jan 11 04:00:00 UTC 2019

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@article{osti_1705961,

  title        = {Materials Data on ZnCu3H6(ClO3)2 by Materials Project},

  
  abstractNote = {ZnCu3(OH)6Cl2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Cu2+ is bonded in a distorted square co-planar geometry to four equivalent O2- and two equivalent Cl1- atoms. All Cu–O bond lengths are 2.00 Å. Both Cu–Cl bond lengths are 2.94 Å. Zn2+ is bonded in a distorted octahedral geometry to six equivalent O2- atoms. All Zn–O bond lengths are 2.13 Å. H1+ is bonded in a single-bond geometry to one O2- and one Cl1- atom. The H–O bond length is 1.00 Å. The H–Cl bond length is 2.06 Å. O2- is bonded in a distorted single-bond geometry to two equivalent Cu2+, one Zn2+, and one H1+ atom. Cl1- is bonded in a 6-coordinate geometry to three equivalent Cu2+ and three equivalent H1+ atoms.},

  doi          = {10.17188/1705961},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2019},

  month        = {1}

}

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DOI: https://doi.org/10.17188/1705961

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