Materials Data on Sm3Ge5 by Materials Project

doi:10.17188/1272695

Title: Materials Data on Sm3Ge5 by Materials Project

Abstract

Sm3Ge5 crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional. there are two inequivalent Sm sites. In the first Sm site, Sm is bonded in a 10-coordinate geometry to ten Ge atoms. There are a spread of Sm–Ge bond distances ranging from 3.04–3.46 Å. In the second Sm site, Sm is bonded in a 10-coordinate geometry to ten Ge atoms. There are a spread of Sm–Ge bond distances ranging from 3.02–3.48 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 8-coordinate geometry to six Sm and two equivalent Ge atoms. There are one shorter (2.57 Å) and one longer (2.64 Å) Ge–Ge bond lengths. In the second Ge site, Ge is bonded in a 9-coordinate geometry to six Sm and three Ge atoms. The Ge–Ge bond length is 2.61 Å. In the third Ge site, Ge is bonded in a 8-coordinate geometry to six Sm and two equivalent Ge atoms.

Publication Date:: 2020-07-17

Other Number(s):: mp-580126

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; Sm3Ge5; Ge-Sm

OSTI Identifier:: 1272695

DOI:: 10.17188/1272695

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                    The Materials Project. Materials Data on Sm3Ge5 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1272695.

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                    The Materials Project. Materials Data on Sm3Ge5 by Materials Project.  United States.  doi:10.17188/1272695.

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                    The Materials Project. 2020.  
"Materials Data on Sm3Ge5 by Materials Project".  United States.  doi:10.17188/1272695.  https://www.osti.gov/servlets/purl/1272695. Pub date:Fri Jul 17 00:00:00 EDT 2020

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@article{osti_1272695,

  title        = {Materials Data on Sm3Ge5 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Sm3Ge5 crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional. there are two inequivalent Sm sites. In the first Sm site, Sm is bonded in a 10-coordinate geometry to ten Ge atoms. There are a spread of Sm–Ge bond distances ranging from 3.04–3.46 Å. In the second Sm site, Sm is bonded in a 10-coordinate geometry to ten Ge atoms. There are a spread of Sm–Ge bond distances ranging from 3.02–3.48 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 8-coordinate geometry to six Sm and two equivalent Ge atoms. There are one shorter (2.57 Å) and one longer (2.64 Å) Ge–Ge bond lengths. In the second Ge site, Ge is bonded in a 9-coordinate geometry to six Sm and three Ge atoms. The Ge–Ge bond length is 2.61 Å. In the third Ge site, Ge is bonded in a 8-coordinate geometry to six Sm and two equivalent Ge atoms.},

  doi          = {10.17188/1272695},

  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)