Materials Data on SbPd2 by Materials Project

doi:10.17188/1266394

Title: Materials Data on SbPd2 by Materials Project

Abstract

SbPd2 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are four inequivalent Pd sites. In the first Pd site, Pd is bonded in a 4-coordinate geometry to four equivalent Sb atoms. All Pd–Sb bond lengths are 2.78 Å. In the second Pd site, Pd is bonded in a 5-coordinate geometry to five Sb atoms. There are a spread of Pd–Sb bond distances ranging from 2.71–2.87 Å. In the third Pd site, Pd is bonded in a 4-coordinate geometry to four Sb atoms. There are a spread of Pd–Sb bond distances ranging from 2.67–2.72 Å. In the fourth Pd site, Pd is bonded in a 4-coordinate geometry to four Sb atoms. There are a spread of Pd–Sb bond distances ranging from 2.66–2.81 Å. There are two inequivalent Sb sites. In the first Sb site, Sb is bonded in a 9-coordinate geometry to nine Pd atoms. In the second Sb site, Sb is bonded in a 8-coordinate geometry to eight Pd atoms.

Publication Date:: 2020-07-16

Other Number(s):: mp-542106

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; SbPd2; Pd-Sb

OSTI Identifier:: 1266394

DOI:: 10.17188/1266394

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                    The Materials Project. Materials Data on SbPd2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1266394.

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                    The Materials Project. Materials Data on SbPd2 by Materials Project.  United States.  doi:10.17188/1266394.

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                    The Materials Project. 2020.  
"Materials Data on SbPd2 by Materials Project".  United States.  doi:10.17188/1266394.  https://www.osti.gov/servlets/purl/1266394. Pub date:Thu Jul 16 00:00:00 EDT 2020

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@article{osti_1266394,

  title        = {Materials Data on SbPd2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {SbPd2 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are four inequivalent Pd sites. In the first Pd site, Pd is bonded in a 4-coordinate geometry to four equivalent Sb atoms. All Pd–Sb bond lengths are 2.78 Å. In the second Pd site, Pd is bonded in a 5-coordinate geometry to five Sb atoms. There are a spread of Pd–Sb bond distances ranging from 2.71–2.87 Å. In the third Pd site, Pd is bonded in a 4-coordinate geometry to four Sb atoms. There are a spread of Pd–Sb bond distances ranging from 2.67–2.72 Å. In the fourth Pd site, Pd is bonded in a 4-coordinate geometry to four Sb atoms. There are a spread of Pd–Sb bond distances ranging from 2.66–2.81 Å. There are two inequivalent Sb sites. In the first Sb site, Sb is bonded in a 9-coordinate geometry to nine Pd atoms. In the second Sb site, Sb is bonded in a 8-coordinate geometry to eight Pd atoms.},

  doi          = {10.17188/1266394},

  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)