Materials Data on Er3Fe2Ge3 by Materials Project

doi:10.17188/1679733

Title: Materials Data on Er3Fe2Ge3 by Materials Project

Abstract

Er3Fe2Ge3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Er sites. In the first Er site, Er is bonded in a 2-coordinate geometry to four equivalent Fe and seven Ge atoms. There are a spread of Er–Fe bond distances ranging from 3.02–3.14 Å. There are a spread of Er–Ge bond distances ranging from 2.96–3.28 Å. In the second Er site, Er is bonded in a 5-coordinate geometry to four equivalent Fe and five Ge atoms. All Er–Fe bond lengths are 3.17 Å. There are a spread of Er–Ge bond distances ranging from 2.87–3.25 Å. Fe is bonded in a 4-coordinate geometry to six Er and four Ge atoms. There are a spread of Fe–Ge bond distances ranging from 2.36–2.59 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 10-coordinate geometry to six Er, three equivalent Fe, and one Ge atom. The Ge–Ge bond length is 2.84 Å. In the second Ge site, Ge is bonded in a 9-coordinate geometry to seven Er and two equivalent Fe atoms.

Publication Date:: 2018-07-19

Other Number(s):: mp-1106108

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; Er3Fe2Ge3; Er-Fe-Ge

OSTI Identifier:: 1679733

DOI:: https://doi.org/10.17188/1679733

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                    The Materials Project. Materials Data on Er3Fe2Ge3 by Materials Project.  United States: N. p., 2018. 
        Web.  doi:10.17188/1679733.

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                    The Materials Project. Materials Data on Er3Fe2Ge3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1679733

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                    The Materials Project. 2018.  
"Materials Data on Er3Fe2Ge3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1679733.  https://www.osti.gov/servlets/purl/1679733. Pub date:Thu Jul 19 00:00:00 EDT 2018

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@article{osti_1679733,

  title        = {Materials Data on Er3Fe2Ge3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Er3Fe2Ge3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Er sites. In the first Er site, Er is bonded in a 2-coordinate geometry to four equivalent Fe and seven Ge atoms. There are a spread of Er–Fe bond distances ranging from 3.02–3.14 Å. There are a spread of Er–Ge bond distances ranging from 2.96–3.28 Å. In the second Er site, Er is bonded in a 5-coordinate geometry to four equivalent Fe and five Ge atoms. All Er–Fe bond lengths are 3.17 Å. There are a spread of Er–Ge bond distances ranging from 2.87–3.25 Å. Fe is bonded in a 4-coordinate geometry to six Er and four Ge atoms. There are a spread of Fe–Ge bond distances ranging from 2.36–2.59 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 10-coordinate geometry to six Er, three equivalent Fe, and one Ge atom. The Ge–Ge bond length is 2.84 Å. In the second Ge site, Ge is bonded in a 9-coordinate geometry to seven Er and two equivalent Fe atoms.},

  doi          = {10.17188/1679733},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2018},

  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)