Materials Data on Ce6Al3Fe11 by Materials Project

doi:10.17188/1680803

Title: Materials Data on Ce6Al3Fe11 by Materials Project

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Abstract

Ce6Fe11Al3 is Hexagonal Laves-derived structured and crystallizes in the tetragonal I4cm space group. The structure is three-dimensional. there are four inequivalent Ce sites. In the first Ce site, Ce is bonded in a 1-coordinate geometry to one Ce, four Fe, and two equivalent Al atoms. The Ce–Ce bond length is 3.15 Å. There are a spread of Ce–Fe bond distances ranging from 2.77–3.19 Å. Both Ce–Al bond lengths are 3.32 Å. In the second Ce site, Ce is bonded in a 7-coordinate geometry to one Ce, one Fe, and five Al atoms. The Ce–Fe bond length is 2.93 Å. There are a spread of Ce–Al bond distances ranging from 3.18–3.24 Å. In the third Ce site, Ce is bonded in a 5-coordinate geometry to eight Fe and five Al atoms. There are four shorter (2.98 Å) and four longer (3.16 Å) Ce–Fe bond lengths. There are one shorter (3.15 Å) and four longer (3.25 Å) Ce–Al bond lengths. In the fourth Ce site, Ce is bonded in a 5-coordinate geometry to twelve Fe and one Al atom. There are a spread of Ce–Fe bond distances ranging from 2.94–3.27 Å. The Ce–Al bond length is 3.16 Å. There are five inequivalentmore »« less

Authors:: The Materials Project

Publication Date:: 2020-06-04

Other Number(s):: mp-1228022

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; Ce6Al3Fe11; Al-Ce-Fe

OSTI Identifier:: 1680803

DOI:: https://doi.org/10.17188/1680803

Citation Formats


                    The Materials Project. Materials Data on Ce6Al3Fe11 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1680803.

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                    The Materials Project. Materials Data on Ce6Al3Fe11 by Materials Project.  United States.  doi:https://doi.org/10.17188/1680803

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                    The Materials Project. 2020.  
"Materials Data on Ce6Al3Fe11 by Materials Project".  United States.  doi:https://doi.org/10.17188/1680803.  https://www.osti.gov/servlets/purl/1680803. Pub date:Thu Jun 04 00:00:00 EDT 2020

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@article{osti_1680803,

  title        = {Materials Data on Ce6Al3Fe11 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ce6Fe11Al3 is Hexagonal Laves-derived structured and crystallizes in the tetragonal I4cm space group. The structure is three-dimensional. there are four inequivalent Ce sites. In the first Ce site, Ce is bonded in a 1-coordinate geometry to one Ce, four Fe, and two equivalent Al atoms. The Ce–Ce bond length is 3.15 Å. There are a spread of Ce–Fe bond distances ranging from 2.77–3.19 Å. Both Ce–Al bond lengths are 3.32 Å. In the second Ce site, Ce is bonded in a 7-coordinate geometry to one Ce, one Fe, and five Al atoms. The Ce–Fe bond length is 2.93 Å. There are a spread of Ce–Al bond distances ranging from 3.18–3.24 Å. In the third Ce site, Ce is bonded in a 5-coordinate geometry to eight Fe and five Al atoms. There are four shorter (2.98 Å) and four longer (3.16 Å) Ce–Fe bond lengths. There are one shorter (3.15 Å) and four longer (3.25 Å) Ce–Al bond lengths. In the fourth Ce site, Ce is bonded in a 5-coordinate geometry to twelve Fe and one Al atom. There are a spread of Ce–Fe bond distances ranging from 2.94–3.27 Å. The Ce–Al bond length is 3.16 Å. There are five inequivalent Fe sites. In the first Fe site, Fe is bonded in a 1-coordinate geometry to three Ce and nine Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.47–2.75 Å. In the second Fe site, Fe is bonded in a 12-coordinate geometry to three Ce, six Fe, and three equivalent Al atoms. There are a spread of Fe–Fe bond distances ranging from 2.45–2.59 Å. There are one shorter (2.49 Å) and two longer (2.57 Å) Fe–Al bond lengths. In the third Fe site, Fe is bonded to two Ce, nine Fe, and one Al atom to form a mixture of distorted corner and face-sharing FeCe2AlFe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.41–2.62 Å. The Fe–Al bond length is 2.62 Å. In the fourth Fe site, Fe is bonded to ten Fe and two equivalent Al atoms to form a mixture of corner and face-sharing FeAl2Fe10 cuboctahedra. Both Fe–Fe bond lengths are 2.55 Å. Both Fe–Al bond lengths are 2.58 Å. In the fifth Fe site, Fe is bonded to five Ce and seven Fe atoms to form a mixture of distorted corner and face-sharing FeCe5Fe7 cuboctahedra. The Fe–Fe bond length is 2.64 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 10-coordinate geometry to ten Ce atoms. In the second Al site, Al is bonded in a 12-coordinate geometry to five Ce, six Fe, and one Al atom. The Al–Al bond length is 2.74 Å.},

  doi          = {10.17188/1680803},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {6}

}

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DOI: https://doi.org/10.17188/1680803

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