Materials Data on ThFe5P3 by Materials Project

doi:10.17188/1197068

Title: Materials Data on ThFe5P3 by Materials Project

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Abstract

ThFe5P3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Th is bonded in a 8-coordinate geometry to ten Fe and six P atoms. There are a spread of Th–Fe bond distances ranging from 2.96–3.17 Å. There are a spread of Th–P bond distances ranging from 2.88–2.95 Å. There are five inequivalent Fe sites. In the first Fe site, Fe is bonded to three equivalent Th and four P atoms to form a mixture of distorted edge, corner, and face-sharing FeTh3P4 tetrahedra. There are a spread of Fe–P bond distances ranging from 2.31–2.35 Å. In the second Fe site, Fe is bonded in a 1-coordinate geometry to five P atoms. There are a spread of Fe–P bond distances ranging from 2.23–2.57 Å. In the third Fe site, Fe is bonded to three equivalent Th and four P atoms to form a mixture of distorted edge, corner, and face-sharing FeTh3P4 tetrahedra. There are a spread of Fe–P bond distances ranging from 2.31–2.40 Å. In the fourth Fe site, Fe is bonded to three equivalent Th and four P atoms to form a mixture of distorted edge, corner, and face-sharing FeTh3P4 tetrahedra. There are a spread of Fe–P bond distancesmore »« less

Authors:: The Materials Project

Publication Date:: 2020-07-20

Other Number(s):: mp-21623

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; ThFe5P3; Fe-P-Th

OSTI Identifier:: 1197068

DOI:: https://doi.org/10.17188/1197068

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                    The Materials Project. Materials Data on ThFe5P3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1197068.

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                    The Materials Project. Materials Data on ThFe5P3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1197068

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                    The Materials Project. 2020.  
"Materials Data on ThFe5P3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1197068.  https://www.osti.gov/servlets/purl/1197068. Pub date:Mon Jul 20 00:00:00 EDT 2020

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@article{osti_1197068,

  title        = {Materials Data on ThFe5P3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {ThFe5P3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Th is bonded in a 8-coordinate geometry to ten Fe and six P atoms. There are a spread of Th–Fe bond distances ranging from 2.96–3.17 Å. There are a spread of Th–P bond distances ranging from 2.88–2.95 Å. There are five inequivalent Fe sites. In the first Fe site, Fe is bonded to three equivalent Th and four P atoms to form a mixture of distorted edge, corner, and face-sharing FeTh3P4 tetrahedra. There are a spread of Fe–P bond distances ranging from 2.31–2.35 Å. In the second Fe site, Fe is bonded in a 1-coordinate geometry to five P atoms. There are a spread of Fe–P bond distances ranging from 2.23–2.57 Å. In the third Fe site, Fe is bonded to three equivalent Th and four P atoms to form a mixture of distorted edge, corner, and face-sharing FeTh3P4 tetrahedra. There are a spread of Fe–P bond distances ranging from 2.31–2.40 Å. In the fourth Fe site, Fe is bonded to three equivalent Th and four P atoms to form a mixture of distorted edge, corner, and face-sharing FeTh3P4 tetrahedra. There are a spread of Fe–P bond distances ranging from 2.23–2.37 Å. In the fifth Fe site, Fe is bonded to one Th and four P atoms to form a mixture of distorted edge, corner, and face-sharing FeThP4 tetrahedra. There are a spread of Fe–P bond distances ranging from 2.14–2.25 Å. There are three inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to two equivalent Th and seven Fe atoms. In the second P site, P is bonded in a 9-coordinate geometry to two equivalent Th and seven Fe atoms. In the third P site, P is bonded in a 9-coordinate geometry to two equivalent Th and seven Fe atoms.},

  doi          = {10.17188/1197068},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1197068

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