Materials Data on CuHClO by Materials Project

doi:10.17188/1280355

Title: Materials Data on CuHClO by Materials Project

Abstract

Cu(OH)Cl crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one Cu(OH)Cl sheet oriented in the (0, 0, 1) direction. Cu2+ is bonded in a 6-coordinate geometry to three equivalent O2- and three equivalent Cl1- atoms. There are a spread of Cu–O bond distances ranging from 2.00–2.08 Å. There are a spread of Cu–Cl bond distances ranging from 2.29–2.87 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. O2- is bonded in a distorted single-bond geometry to three equivalent Cu2+ and one H1+ atom. Cl1- is bonded in a 1-coordinate geometry to three equivalent Cu2+ atoms.

Publication Date:: 2020-07-17

Other Number(s):: mp-643743

DOE Contract Number:: AC02-05CH11231; EDCBEE

Product Type:: Dataset

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)

Subject:: 36 MATERIALS SCIENCE

Keywords:: crystal structure; CuHClO; Cl-Cu-H-O

OSTI Identifier:: 1280355

DOI:: 10.17188/1280355

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                    The Materials Project. Materials Data on CuHClO by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1280355.

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                    The Materials Project. Materials Data on CuHClO by Materials Project.  United States.  doi:10.17188/1280355.

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                    The Materials Project. 2020.  
"Materials Data on CuHClO by Materials Project".  United States.  doi:10.17188/1280355.  https://www.osti.gov/servlets/purl/1280355. Pub date:Fri Jul 17 00:00:00 EDT 2020

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@article{osti_1280355,

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

  author       = {The Materials Project},

  abstractNote = {Cu(OH)Cl crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one Cu(OH)Cl sheet oriented in the (0, 0, 1) direction. Cu2+ is bonded in a 6-coordinate geometry to three equivalent O2- and three equivalent Cl1- atoms. There are a spread of Cu–O bond distances ranging from 2.00–2.08 Å. There are a spread of Cu–Cl bond distances ranging from 2.29–2.87 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. O2- is bonded in a distorted single-bond geometry to three equivalent Cu2+ and one H1+ atom. Cl1- is bonded in a 1-coordinate geometry to three equivalent Cu2+ atoms.},

  doi          = {10.17188/1280355},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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The Materials Project

Harnessing the power of supercomputing and state of the art electronic structure methods, the Materials Project provides open web-based access to computed information on known and predicted materials as well as powerful analysis tools to inspire and design novel materials. Experimental research can be targeted to the most promising compounds from computational data sets. Supercomputing clusters at national laboratories provide the infrastructure that enables computations, data, and algorithms to run at unparalleled speed. Researchers are be able to data-mine scientific trends in materials properties. By providing materials researchers with the information they need to design better, the Materials Project aimsmore »

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Research Org:	Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project; Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Argonne National Lab. (ANL), Argonne, IL (United States); University of Califorinia San Diego Supercomputing Center (SDSC), San Diego, CA (United States)
Sponsoring Org:	USDOE Office of Science (SC), Basic Energy Sciences (BES); USDOE Office of Science (SC), Advanced Scientific Computing Research (ASCR); USDOE Office of Energy Efficiency and Renewable Energy (EERE), Vehicle Technologies Office (EE-3V)