Materials Data on MoH12Pd(NO)4 by Materials Project

doi:10.17188/1287967

Title: Materials Data on MoH12Pd(NO)4 by Materials Project

Abstract

MoO4PdN4H12 is alpha Samarium-derived structured and crystallizes in the tetragonal I4_1/amd space group. The structure is zero-dimensional and consists of four molybdenum;tetrahydrate molecules and four PdN4H12 clusters. In each PdN4H12 cluster, Pd2+ is bonded in a rectangular see-saw-like geometry to four equivalent N3- atoms. All Pd–N bond lengths are 2.07 Å. N3- is bonded in a distorted trigonal non-coplanar geometry to one Pd2+ and three H1+ atoms. There is two shorter (1.03 Å) and one longer (1.04 Å) N–H bond length. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom.

Authors:: Persson, Kristin

Contributors:

Researcher:

Project, Materials

Publication Date:: 2017-05-11

Other Number(s):: mp-742819

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; MoH12Pd(NO)4; H-Mo-N-O-Pd

OSTI Identifier:: 1287967

DOI:: 10.17188/1287967

Citation Formats


                    Persson, Kristin, and Project, Materials. Materials Data on MoH12Pd(NO)4 by Materials Project.  United States: N. p., 2017. 
        Web.  doi:10.17188/1287967.

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                    Persson, Kristin, & Project, Materials. Materials Data on MoH12Pd(NO)4 by Materials Project.  United States.  doi:10.17188/1287967.

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                    Persson, Kristin, and Project, Materials. 2017.  
"Materials Data on MoH12Pd(NO)4 by Materials Project".  United States.  doi:10.17188/1287967.  https://www.osti.gov/servlets/purl/1287967. Pub date:Thu May 11 00:00:00 EDT 2017

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@article{osti_1287967,

  title        = {Materials Data on MoH12Pd(NO)4 by Materials Project},

  author       = {Persson, Kristin and Project, Materials},

  abstractNote = {MoO4PdN4H12 is alpha Samarium-derived structured and crystallizes in the tetragonal I4_1/amd space group. The structure is zero-dimensional and consists of four molybdenum;tetrahydrate molecules and four PdN4H12 clusters. In each PdN4H12 cluster, Pd2+ is bonded in a rectangular see-saw-like geometry to four equivalent N3- atoms. All Pd–N bond lengths are 2.07 Å. N3- is bonded in a distorted trigonal non-coplanar geometry to one Pd2+ and three H1+ atoms. There is two shorter (1.03 Å) and one longer (1.04 Å) N–H bond length. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom.},

  doi          = {10.17188/1287967},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2017},

  month        = {5}

}

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The Materials Project

Persson, Kristin

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)