Materials Data on La3Si2Rh3 by Materials Project

doi:10.17188/1272788

Title: Materials Data on La3Si2Rh3 by Materials Project

Abstract

La3Rh3Si2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent La sites. In the first La site, La is bonded in a 4-coordinate geometry to six Rh and three equivalent Si atoms. There are a spread of La–Rh bond distances ranging from 3.02–3.39 Å. There are a spread of La–Si bond distances ranging from 3.17–3.23 Å. In the second La site, La is bonded in a 2-coordinate geometry to five Rh and four equivalent Si atoms. There are a spread of La–Rh bond distances ranging from 2.91–3.50 Å. There are two shorter (3.20 Å) and two longer (3.27 Å) La–Si bond lengths. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 3-coordinate geometry to five La and three equivalent Si atoms. There are a spread of Rh–Si bond distances ranging from 2.42–2.46 Å. In the second Rh site, Rh is bonded in a 9-coordinate geometry to seven La and two equivalent Si atoms. Both Rh–Si bond lengths are 2.65 Å. Si is bonded in a 4-coordinate geometry to five La and four Rh atoms.

Publication Date:: 2020-07-22

Other Number(s):: mp-601852

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; La3Si2Rh3; La-Rh-Si

OSTI Identifier:: 1272788

DOI:: 10.17188/1272788

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                    The Materials Project. Materials Data on La3Si2Rh3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1272788.

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                    The Materials Project. Materials Data on La3Si2Rh3 by Materials Project.  United States.  doi:10.17188/1272788.

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                    The Materials Project. 2020.  
"Materials Data on La3Si2Rh3 by Materials Project".  United States.  doi:10.17188/1272788.  https://www.osti.gov/servlets/purl/1272788. Pub date:Wed Jul 22 00:00:00 EDT 2020

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@article{osti_1272788,

  title        = {Materials Data on La3Si2Rh3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {La3Rh3Si2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent La sites. In the first La site, La is bonded in a 4-coordinate geometry to six Rh and three equivalent Si atoms. There are a spread of La–Rh bond distances ranging from 3.02–3.39 Å. There are a spread of La–Si bond distances ranging from 3.17–3.23 Å. In the second La site, La is bonded in a 2-coordinate geometry to five Rh and four equivalent Si atoms. There are a spread of La–Rh bond distances ranging from 2.91–3.50 Å. There are two shorter (3.20 Å) and two longer (3.27 Å) La–Si bond lengths. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 3-coordinate geometry to five La and three equivalent Si atoms. There are a spread of Rh–Si bond distances ranging from 2.42–2.46 Å. In the second Rh site, Rh is bonded in a 9-coordinate geometry to seven La and two equivalent Si atoms. Both Rh–Si bond lengths are 2.65 Å. Si is bonded in a 4-coordinate geometry to five La and four Rh atoms.},

  doi          = {10.17188/1272788},

  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)