Materials Data on Pr5Si4 by Materials Project

doi:10.17188/1266543

Title: Materials Data on Pr5Si4 by Materials Project

Abstract

Pr5Si4 crystallizes in the tetragonal P4_12_12 space group. The structure is three-dimensional. there are three inequivalent Pr+3.20+ sites. In the first Pr+3.20+ site, Pr+3.20+ is bonded to six Si4- atoms to form a mixture of face and corner-sharing PrSi6 octahedra. The corner-sharing octahedra tilt angles range from 42–57°. There are a spread of Pr–Si bond distances ranging from 3.15–3.21 Å. In the second Pr+3.20+ site, Pr+3.20+ is bonded to six Si4- atoms to form a mixture of face, edge, and corner-sharing PrSi6 octahedra. The corner-sharing octahedra tilt angles range from 40–46°. There are a spread of Pr–Si bond distances ranging from 3.18–3.37 Å. In the third Pr+3.20+ site, Pr+3.20+ is bonded to six Si4- atoms to form a mixture of distorted face, edge, and corner-sharing PrSi6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 38–42°. There are a spread of Pr–Si bond distances ranging from 2.99–3.14 Å. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 8-coordinate geometry to seven Pr+3.20+ and one Si4- atom. The Si–Si bond length is 2.47 Å. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to eight Pr+3.20+ and one Si4- atom.

Publication Date:: 2020-05-02

Other Number(s):: mp-542465

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; Pr5Si4; Pr-Si

OSTI Identifier:: 1266543

DOI:: 10.17188/1266543

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                    The Materials Project. Materials Data on Pr5Si4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1266543.

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                    The Materials Project. Materials Data on Pr5Si4 by Materials Project.  United States.  doi:10.17188/1266543.

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                    The Materials Project. 2020.  
"Materials Data on Pr5Si4 by Materials Project".  United States.  doi:10.17188/1266543.  https://www.osti.gov/servlets/purl/1266543. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1266543,

  title        = {Materials Data on Pr5Si4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Pr5Si4 crystallizes in the tetragonal P4_12_12 space group. The structure is three-dimensional. there are three inequivalent Pr+3.20+ sites. In the first Pr+3.20+ site, Pr+3.20+ is bonded to six Si4- atoms to form a mixture of face and corner-sharing PrSi6 octahedra. The corner-sharing octahedra tilt angles range from 42–57°. There are a spread of Pr–Si bond distances ranging from 3.15–3.21 Å. In the second Pr+3.20+ site, Pr+3.20+ is bonded to six Si4- atoms to form a mixture of face, edge, and corner-sharing PrSi6 octahedra. The corner-sharing octahedra tilt angles range from 40–46°. There are a spread of Pr–Si bond distances ranging from 3.18–3.37 Å. In the third Pr+3.20+ site, Pr+3.20+ is bonded to six Si4- atoms to form a mixture of distorted face, edge, and corner-sharing PrSi6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 38–42°. There are a spread of Pr–Si bond distances ranging from 2.99–3.14 Å. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 8-coordinate geometry to seven Pr+3.20+ and one Si4- atom. The Si–Si bond length is 2.47 Å. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to eight Pr+3.20+ and one Si4- atom.},

  doi          = {10.17188/1266543},

  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)
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)