Materials Data on NdInPd by Materials Project

doi:10.17188/1653089

Title: Materials Data on NdInPd by Materials Project

Abstract

NdPdIn crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Nd sites. In the first Nd site, Nd is bonded in a 4-coordinate geometry to four Pd and six In atoms. There are a spread of Nd–Pd bond distances ranging from 2.94–3.00 Å. There are a spread of Nd–In bond distances ranging from 3.29–3.40 Å. In the second Nd site, Nd is bonded in a 4-coordinate geometry to four Pd and six In atoms. There are a spread of Nd–Pd bond distances ranging from 2.93–2.99 Å. There are a spread of Nd–In bond distances ranging from 3.34–3.42 Å. In the third Nd site, Nd is bonded in a 4-coordinate geometry to four Pd and six In atoms. There are a spread of Nd–Pd bond distances ranging from 2.94–3.01 Å. There are a spread of Nd–In bond distances ranging from 3.31–3.40 Å. There are three inequivalent Pd sites. In the first Pd site, Pd is bonded in a 9-coordinate geometry to six Nd and three In atoms. There are one shorter (3.07 Å) and two longer (3.11 Å) Pd–In bond lengths. In the second Pd site, Pd is bonded in a 9-coordinate geometry to threemore »« less

Publication Date:: 2019-01-11

Other Number(s):: mp-1180141

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; NdInPd; In-Nd-Pd

OSTI Identifier:: 1653089

DOI:: https://doi.org/10.17188/1653089

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                    The Materials Project. Materials Data on NdInPd by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1653089.

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                    The Materials Project. Materials Data on NdInPd by Materials Project.  United States.  doi:https://doi.org/10.17188/1653089

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                    The Materials Project. 2019.  
"Materials Data on NdInPd by Materials Project".  United States.  doi:https://doi.org/10.17188/1653089.  https://www.osti.gov/servlets/purl/1653089. Pub date:Fri Jan 11 00:00:00 EST 2019

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@article{osti_1653089,

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

  author       = {The Materials Project},

  abstractNote = {NdPdIn crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Nd sites. In the first Nd site, Nd is bonded in a 4-coordinate geometry to four Pd and six In atoms. There are a spread of Nd–Pd bond distances ranging from 2.94–3.00 Å. There are a spread of Nd–In bond distances ranging from 3.29–3.40 Å. In the second Nd site, Nd is bonded in a 4-coordinate geometry to four Pd and six In atoms. There are a spread of Nd–Pd bond distances ranging from 2.93–2.99 Å. There are a spread of Nd–In bond distances ranging from 3.34–3.42 Å. In the third Nd site, Nd is bonded in a 4-coordinate geometry to four Pd and six In atoms. There are a spread of Nd–Pd bond distances ranging from 2.94–3.01 Å. There are a spread of Nd–In bond distances ranging from 3.31–3.40 Å. There are three inequivalent Pd sites. In the first Pd site, Pd is bonded in a 9-coordinate geometry to six Nd and three In atoms. There are one shorter (3.07 Å) and two longer (3.11 Å) Pd–In bond lengths. In the second Pd site, Pd is bonded in a 9-coordinate geometry to three Nd and six In atoms. There are a spread of Pd–In bond distances ranging from 3.07–3.22 Å. In the third Pd site, Pd is bonded in a 3-coordinate geometry to three Nd and six In atoms. There are a spread of Pd–In bond distances ranging from 3.12–3.25 Å. There are three inequivalent In sites. In the first In site, In is bonded in a 11-coordinate geometry to six Nd and five Pd atoms. In the second In site, In is bonded in a 11-coordinate geometry to six Nd and five Pd atoms. In the third In site, In is bonded in a 11-coordinate geometry to six Nd and five Pd atoms.},

  doi          = {10.17188/1653089},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2019},

  month        = {1}

}

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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)