Materials Data on Sc5(Si5Rh2)2 by Materials Project

doi:10.17188/1749631

Title: Materials Data on Sc5(Si5Rh2)2 by Materials Project

Abstract

Sc5(Rh2Si5)2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are three inequivalent Sc+2.40+ sites. In the first Sc+2.40+ site, Sc+2.40+ is bonded to twelve Si+2.40- atoms to form distorted ScSi12 cuboctahedra that share corners with eight equivalent RhSi5 trigonal bipyramids, edges with eight equivalent ScSi8 hexagonal bipyramids, faces with two equivalent ScSi12 cuboctahedra, and faces with four equivalent RhSi5 trigonal bipyramids. There are eight shorter (2.77 Å) and four longer (3.21 Å) Sc–Si bond lengths. In the second Sc+2.40+ site, Sc+2.40+ is bonded to eight Si+2.40- atoms to form distorted ScSi8 hexagonal bipyramids that share corners with four equivalent RhSi5 trigonal bipyramids, edges with four equivalent ScSi12 cuboctahedra, faces with two equivalent ScSi8 hexagonal bipyramids, and faces with four equivalent RhSi5 trigonal bipyramids. There are a spread of Sc–Si bond distances ranging from 2.81–3.04 Å. In the third Sc+2.40+ site, Sc+2.40+ is bonded in a 10-coordinate geometry to ten Si+2.40- atoms. There are a spread of Sc–Si bond distances ranging from 3.09–3.24 Å. Rh3+ is bonded to five Si+2.40- atoms to form distorted RhSi5 trigonal bipyramids that share corners with two equivalent ScSi12 cuboctahedra, corners with two equivalent ScSi8 hexagonal bipyramids, corners with five equivalent RhSi5more »« less

Publication Date:: 2020-05-03

Other Number(s):: mp-1196760

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; Sc5(Si5Rh2)2; Rh-Sc-Si

OSTI Identifier:: 1749631

DOI:: https://doi.org/10.17188/1749631

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                    The Materials Project. Materials Data on Sc5(Si5Rh2)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1749631.

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                    The Materials Project. Materials Data on Sc5(Si5Rh2)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1749631

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                    The Materials Project. 2020.  
"Materials Data on Sc5(Si5Rh2)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1749631.  https://www.osti.gov/servlets/purl/1749631. Pub date:Sun May 03 00:00:00 EDT 2020

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@article{osti_1749631,

  title        = {Materials Data on Sc5(Si5Rh2)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Sc5(Rh2Si5)2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are three inequivalent Sc+2.40+ sites. In the first Sc+2.40+ site, Sc+2.40+ is bonded to twelve Si+2.40- atoms to form distorted ScSi12 cuboctahedra that share corners with eight equivalent RhSi5 trigonal bipyramids, edges with eight equivalent ScSi8 hexagonal bipyramids, faces with two equivalent ScSi12 cuboctahedra, and faces with four equivalent RhSi5 trigonal bipyramids. There are eight shorter (2.77 Å) and four longer (3.21 Å) Sc–Si bond lengths. In the second Sc+2.40+ site, Sc+2.40+ is bonded to eight Si+2.40- atoms to form distorted ScSi8 hexagonal bipyramids that share corners with four equivalent RhSi5 trigonal bipyramids, edges with four equivalent ScSi12 cuboctahedra, faces with two equivalent ScSi8 hexagonal bipyramids, and faces with four equivalent RhSi5 trigonal bipyramids. There are a spread of Sc–Si bond distances ranging from 2.81–3.04 Å. In the third Sc+2.40+ site, Sc+2.40+ is bonded in a 10-coordinate geometry to ten Si+2.40- atoms. There are a spread of Sc–Si bond distances ranging from 3.09–3.24 Å. Rh3+ is bonded to five Si+2.40- atoms to form distorted RhSi5 trigonal bipyramids that share corners with two equivalent ScSi12 cuboctahedra, corners with two equivalent ScSi8 hexagonal bipyramids, corners with five equivalent RhSi5 trigonal bipyramids, a faceface with one ScSi12 cuboctahedra, and faces with two equivalent ScSi8 hexagonal bipyramids. There are a spread of Rh–Si bond distances ranging from 2.35–2.46 Å. There are three inequivalent Si+2.40- sites. In the first Si+2.40- site, Si+2.40- is bonded in a 2-coordinate geometry to six Sc+2.40+, two equivalent Rh3+, and one Si+2.40- atom. The Si–Si bond length is 2.31 Å. In the second Si+2.40- site, Si+2.40- is bonded in a 2-coordinate geometry to five Sc+2.40+ and two equivalent Rh3+ atoms. In the third Si+2.40- site, Si+2.40- is bonded in a 2-coordinate geometry to four Sc+2.40+ and two equivalent Rh3+ atoms.},

  doi          = {10.17188/1749631},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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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)
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