Materials Data on AuCN3Cl4 by Materials Project

doi:10.17188/1751403

Title: Materials Data on AuCN3Cl4 by Materials Project

Abstract

AuCl4CN3 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four guanidine molecules and four AuCl4 clusters. In each AuCl4 cluster, Au1+ is bonded in a square co-planar geometry to four Cl1- atoms. All Au–Cl bond lengths are 2.30 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Au1+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Au1+ atom.

Publication Date:: 2020-04-29

Other Number(s):: mp-1198967

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; AuCN3Cl4; Au-C-Cl-N

OSTI Identifier:: 1751403

DOI:: https://doi.org/10.17188/1751403

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                    The Materials Project. Materials Data on AuCN3Cl4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1751403.

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                    The Materials Project. Materials Data on AuCN3Cl4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1751403

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                    The Materials Project. 2020.  
"Materials Data on AuCN3Cl4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1751403.  https://www.osti.gov/servlets/purl/1751403. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1751403,

  title        = {Materials Data on AuCN3Cl4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {AuCl4CN3 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four guanidine molecules and four AuCl4 clusters. In each AuCl4 cluster, Au1+ is bonded in a square co-planar geometry to four Cl1- atoms. All Au–Cl bond lengths are 2.30 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Au1+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Au1+ atom.},

  doi          = {10.17188/1751403},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1751403

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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)