Materials Data on Ca(GePd)2 by Materials Project

doi:10.17188/1191704

Title: Materials Data on Ca(GePd)2 by Materials Project

Abstract

Ca(PdGe)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ca is bonded in a 8-coordinate geometry to eight equivalent Pd and eight equivalent Ge atoms. All Ca–Pd bond lengths are 3.35 Å. All Ca–Ge bond lengths are 3.34 Å. Pd is bonded in a 4-coordinate geometry to four equivalent Ca and four equivalent Ge atoms. All Pd–Ge bond lengths are 2.53 Å. Ge is bonded in a 9-coordinate geometry to four equivalent Ca, four equivalent Pd, and one Ge atom. The Ge–Ge bond length is 2.53 Å.

Publication Date:: 2020-07-16

Other Number(s):: mp-16260

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; Ca(GePd)2; Ca-Ge-Pd

OSTI Identifier:: 1191704

DOI:: 10.17188/1191704

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                    The Materials Project. Materials Data on Ca(GePd)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1191704.

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                    The Materials Project. Materials Data on Ca(GePd)2 by Materials Project.  United States.  doi:10.17188/1191704.

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                    The Materials Project. 2020.  
"Materials Data on Ca(GePd)2 by Materials Project".  United States.  doi:10.17188/1191704.  https://www.osti.gov/servlets/purl/1191704. Pub date:Thu Jul 16 00:00:00 EDT 2020

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@article{osti_1191704,

  title        = {Materials Data on Ca(GePd)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ca(PdGe)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ca is bonded in a 8-coordinate geometry to eight equivalent Pd and eight equivalent Ge atoms. All Ca–Pd bond lengths are 3.35 Å. All Ca–Ge bond lengths are 3.34 Å. Pd is bonded in a 4-coordinate geometry to four equivalent Ca and four equivalent Ge atoms. All Pd–Ge bond lengths are 2.53 Å. Ge is bonded in a 9-coordinate geometry to four equivalent Ca, four equivalent Pd, and one Ge atom. The Ge–Ge bond length is 2.53 Å.},

  doi          = {10.17188/1191704},

  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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Materials Data on Np(GePd)2 by Materials Project

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Np(PdGe)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Np is bonded in a 8-coordinate geometry to eight equivalent Pd and eight equivalent Ge atoms. All Np–Pd bond lengths are 3.38 Å. All Np–Ge bond lengths are 3.21 Å. Pd is bonded to four equivalent Np and four equivalent Ge atoms to form a mixture of distorted corner, edge, and face-sharing PdNp4Ge4 tetrahedra. All Pd–Ge bond lengths are 2.53 Å. Ge is bonded in a 9-coordinate geometry to four equivalent Np, four equivalent Pd, and one Ge atom. The Ge–Ge bond length is 2.45 Å.
Materials Data on Sr(GePd)2 by Materials Project

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Materials Data on U(GePd)2 by Materials Project

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UPd2Ge2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. U is bonded in a 8-coordinate geometry to eight equivalent Pd and eight equivalent Ge atoms. All U–Pd bond lengths are 3.37 Å. All U–Ge bond lengths are 3.19 Å. Pd is bonded to four equivalent U and four equivalent Ge atoms to form a mixture of distorted face, edge, and corner-sharing PdU4Ge4 tetrahedra. All Pd–Ge bond lengths are 2.53 Å. Ge is bonded in a 9-coordinate geometry to four equivalent U, four equivalent Pd, and one Ge atom. The Ge–Ge bond length is 2.43 Å.
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ThPd2Ge2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Th is bonded in a 8-coordinate geometry to eight equivalent Pd and eight equivalent Ge atoms. All Th–Pd bond lengths are 3.36 Å. All Th–Ge bond lengths are 3.30 Å. Pd is bonded in a 4-coordinate geometry to four equivalent Th and four equivalent Ge atoms. All Pd–Ge bond lengths are 2.54 Å. Ge is bonded in a 9-coordinate geometry to four equivalent Th, four equivalent Pd, and one Ge atom. The Ge–Ge bond length is 2.48 Å.
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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)