Materials Data on Pr5Pb4 by Materials Project

doi:10.17188/1743957

Title: Materials Data on Pr5Pb4 by Materials Project

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Abstract

Pr5Pb4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Pr sites. In the first Pr site, Pr is bonded to six Pb atoms to form a mixture of distorted corner, edge, and face-sharing PrPb6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 39–41°. There are a spread of Pr–Pb bond distances ranging from 3.23–3.44 Å. In the second Pr site, Pr is bonded in a 7-coordinate geometry to seven Pb atoms. There are a spread of Pr–Pb bond distances ranging from 3.30–4.04 Å. In the third Pr site, Pr is bonded to six Pb atoms to form a mixture of corner and face-sharing PrPb6 octahedra. The corner-sharing octahedra tilt angles range from 48–52°. There are a spread of Pr–Pb bond distances ranging from 3.26–3.43 Å. There are three inequivalent Pb sites. In the first Pb site, Pb is bonded in a 9-coordinate geometry to eight Pr and one Pb atom. The Pb–Pb bond length is 3.24 Å. In the second Pb site, Pb is bonded in a 7-coordinate geometry to eight Pr atoms. In the third Pb site, Pb is bonded in a 9-coordinate geometry to eight Pr and one Pb atom.

Authors:: The Materials Project

Publication Date:: 2020-04-29

Other Number(s):: mp-1198681

DOE Contract Number:: AC02-05CH11231; EDCBEE

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)

Collaborations:: MIT; UC Berkeley; Duke; U Louvain

Subject:: 36 MATERIALS SCIENCE

Keywords:: crystal structure; Pr5Pb4; Pb-Pr

OSTI Identifier:: 1743957

DOI:: https://doi.org/10.17188/1743957

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                    The Materials Project. Materials Data on Pr5Pb4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1743957.

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                    The Materials Project. Materials Data on Pr5Pb4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1743957

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                    The Materials Project. 2020.  
"Materials Data on Pr5Pb4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1743957.  https://www.osti.gov/servlets/purl/1743957. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1743957,

  title        = {Materials Data on Pr5Pb4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Pr5Pb4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Pr sites. In the first Pr site, Pr is bonded to six Pb atoms to form a mixture of distorted corner, edge, and face-sharing PrPb6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 39–41°. There are a spread of Pr–Pb bond distances ranging from 3.23–3.44 Å. In the second Pr site, Pr is bonded in a 7-coordinate geometry to seven Pb atoms. There are a spread of Pr–Pb bond distances ranging from 3.30–4.04 Å. In the third Pr site, Pr is bonded to six Pb atoms to form a mixture of corner and face-sharing PrPb6 octahedra. The corner-sharing octahedra tilt angles range from 48–52°. There are a spread of Pr–Pb bond distances ranging from 3.26–3.43 Å. There are three inequivalent Pb sites. In the first Pb site, Pb is bonded in a 9-coordinate geometry to eight Pr and one Pb atom. The Pb–Pb bond length is 3.24 Å. In the second Pb site, Pb is bonded in a 7-coordinate geometry to eight Pr atoms. In the third Pb site, Pb is bonded in a 9-coordinate geometry to eight Pr and one Pb atom.},

  doi          = {10.17188/1743957},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1743957

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