Materials Data on Ce2Fe12P7 by Materials Project

doi:10.17188/1264996

Title: Materials Data on Ce2Fe12P7 by Materials Project

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Abstract

Ce2Fe12P7 crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a 12-coordinate geometry to twelve Fe and six equivalent P atoms. There are a spread of Ce–Fe bond distances ranging from 2.97–3.21 Å. All Ce–P bond lengths are 2.91 Å. In the second Ce site, Ce is bonded in a 12-coordinate geometry to nine Fe and six equivalent P atoms. There are six shorter (2.95 Å) and three longer (3.12 Å) Ce–Fe bond lengths. All Ce–P bond lengths are 2.87 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded to three Ce and four P atoms to form a mixture of distorted face, edge, and corner-sharing FeCe3P4 tetrahedra. There are two shorter (2.26 Å) and two longer (2.30 Å) Fe–P bond lengths. In the second Fe site, Fe is bonded to one Ce and four P atoms to form a mixture of distorted face, edge, and corner-sharing FeCeP4 tetrahedra. There are a spread of Fe–P bond distances ranging from 2.13–2.28 Å. In the third Fe site, Fe is bonded to three Ce and four P atoms tomore »« less

Authors:: The Materials Project

Publication Date:: Wed Jul 15 00:00:00 EDT 2020

Other Number(s):: mp-541196

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; Ce2Fe12P7; Ce-Fe-P

OSTI Identifier:: 1264996

DOI:: https://doi.org/10.17188/1264996

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                    The Materials Project. Materials Data on Ce2Fe12P7 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1264996.

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                    The Materials Project. Materials Data on Ce2Fe12P7 by Materials Project.  United States.  doi:https://doi.org/10.17188/1264996

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                    The Materials Project. 2020.  
"Materials Data on Ce2Fe12P7 by Materials Project".  United States.  doi:https://doi.org/10.17188/1264996.  https://www.osti.gov/servlets/purl/1264996. Pub date:Wed Jul 15 00:00:00 EDT 2020

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@article{osti_1264996,

  title        = {Materials Data on Ce2Fe12P7 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ce2Fe12P7 crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a 12-coordinate geometry to twelve Fe and six equivalent P atoms. There are a spread of Ce–Fe bond distances ranging from 2.97–3.21 Å. All Ce–P bond lengths are 2.91 Å. In the second Ce site, Ce is bonded in a 12-coordinate geometry to nine Fe and six equivalent P atoms. There are six shorter (2.95 Å) and three longer (3.12 Å) Ce–Fe bond lengths. All Ce–P bond lengths are 2.87 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded to three Ce and four P atoms to form a mixture of distorted face, edge, and corner-sharing FeCe3P4 tetrahedra. There are two shorter (2.26 Å) and two longer (2.30 Å) Fe–P bond lengths. In the second Fe site, Fe is bonded to one Ce and four P atoms to form a mixture of distorted face, edge, and corner-sharing FeCeP4 tetrahedra. There are a spread of Fe–P bond distances ranging from 2.13–2.28 Å. In the third Fe site, Fe is bonded to three Ce and four P atoms to form a mixture of distorted face, edge, and corner-sharing FeCe3P4 tetrahedra. There are a spread of Fe–P bond distances ranging from 2.26–2.33 Å. In the fourth Fe site, Fe is bonded in a 5-coordinate geometry to five P atoms. There are a spread of Fe–P bond distances ranging from 2.26–2.53 Å. There are three inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to two equivalent Ce and seven Fe atoms. In the second P site, P is bonded in a 9-coordinate geometry to two equivalent Ce and seven Fe atoms. In the third P site, P is bonded in a 3-coordinate geometry to nine Fe atoms.},

  doi          = {10.17188/1264996},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Jul 15 00:00:00 EDT 2020},

  month        = {Wed Jul 15 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1264996

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