Materials Data on Ce2(Al5Ru)3 by Materials Project

doi:10.17188/1273929

Title: Materials Data on Ce2(Al5Ru)3 by Materials Project

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Abstract

Ce2(RuAl5)3 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a 8-coordinate geometry to four equivalent Ru and fourteen Al atoms. All Ce–Ru bond lengths are 3.44 Å. There are a spread of Ce–Al bond distances ranging from 3.14–3.37 Å. In the second Ce site, Ce is bonded in a 12-coordinate geometry to eighteen Al atoms. There are a spread of Ce–Al bond distances ranging from 3.26–3.65 Å. Ru is bonded in a 10-coordinate geometry to two equivalent Ce and ten Al atoms. There are a spread of Ru–Al bond distances ranging from 2.58–2.70 Å. There are five inequivalent Al sites. In the first Al site, Al is bonded in a 2-coordinate geometry to one Ce, two equivalent Ru, and one Al atom. The Al–Al bond length is 2.72 Å. In the second Al site, Al is bonded in a 2-coordinate geometry to two equivalent Ce, two equivalent Ru, and two equivalent Al atoms. Both Al–Al bond lengths are 2.82 Å. In the third Al site, Al is bonded in a 2-coordinate geometry to three Ce, two equivalent Ru, and four equivalent Almore »« less

Authors:: The Materials Project

Publication Date:: 2020-04-29

Other Number(s):: mp-567554

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; Ce2(Al5Ru)3; Al-Ce-Ru

OSTI Identifier:: 1273929

DOI:: https://doi.org/10.17188/1273929

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                    The Materials Project. Materials Data on Ce2(Al5Ru)3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1273929.

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                    The Materials Project. Materials Data on Ce2(Al5Ru)3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1273929

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                    The Materials Project. 2020.  
"Materials Data on Ce2(Al5Ru)3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1273929.  https://www.osti.gov/servlets/purl/1273929. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1273929,

  title        = {Materials Data on Ce2(Al5Ru)3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ce2(RuAl5)3 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a 8-coordinate geometry to four equivalent Ru and fourteen Al atoms. All Ce–Ru bond lengths are 3.44 Å. There are a spread of Ce–Al bond distances ranging from 3.14–3.37 Å. In the second Ce site, Ce is bonded in a 12-coordinate geometry to eighteen Al atoms. There are a spread of Ce–Al bond distances ranging from 3.26–3.65 Å. Ru is bonded in a 10-coordinate geometry to two equivalent Ce and ten Al atoms. There are a spread of Ru–Al bond distances ranging from 2.58–2.70 Å. There are five inequivalent Al sites. In the first Al site, Al is bonded in a 2-coordinate geometry to one Ce, two equivalent Ru, and one Al atom. The Al–Al bond length is 2.72 Å. In the second Al site, Al is bonded in a 2-coordinate geometry to two equivalent Ce, two equivalent Ru, and two equivalent Al atoms. Both Al–Al bond lengths are 2.82 Å. In the third Al site, Al is bonded in a 2-coordinate geometry to three Ce, two equivalent Ru, and four equivalent Al atoms. There are two shorter (2.76 Å) and two longer (2.87 Å) Al–Al bond lengths. In the fourth Al site, Al is bonded in a distorted linear geometry to two equivalent Ce and two equivalent Ru atoms. In the fifth Al site, Al is bonded in a 2-coordinate geometry to two Ce, two equivalent Ru, and eight Al atoms. The Al–Al bond length is 2.73 Å.},

  doi          = {10.17188/1273929},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1273929

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