Materials Data on Al8Cr5 by Materials Project

doi:10.17188/1195138

Title: Materials Data on Al8Cr5 by Materials Project

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Abstract

Al8Cr5 is Bergman Structure: Mg32(Al,Zn)49 Bergman-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are four inequivalent Cr sites. In the first Cr site, Cr is bonded in a 12-coordinate geometry to nine Cr and three equivalent Al atoms. There are a spread of Cr–Cr bond distances ranging from 2.30–2.71 Å. All Cr–Al bond lengths are 2.61 Å. In the second Cr site, Cr is bonded in a 12-coordinate geometry to six Cr and six Al atoms. There are three shorter (2.58 Å) and two longer (2.81 Å) Cr–Cr bond lengths. There are a spread of Cr–Al bond distances ranging from 2.51–2.72 Å. In the third Cr site, Cr is bonded in a 12-coordinate geometry to five Cr and seven Al atoms. Both Cr–Cr bond lengths are 2.82 Å. There are a spread of Cr–Al bond distances ranging from 2.55–2.64 Å. In the fourth Cr site, Cr is bonded in a 12-coordinate geometry to four Cr and eight Al atoms. There are a spread of Cr–Al bond distances ranging from 2.60–2.88 Å. There are five inequivalent Al sites. In the first Al site, Al is bonded in a distorted cuboctahedral geometry to three equivalentmore »« less

Authors:: The Materials Project

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

Other Number(s):: mp-19954

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; Al8Cr5; Al-Cr

OSTI Identifier:: 1195138

DOI:: https://doi.org/10.17188/1195138

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                    The Materials Project. Materials Data on Al8Cr5 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1195138.

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                    The Materials Project. Materials Data on Al8Cr5 by Materials Project.  United States.  doi:https://doi.org/10.17188/1195138

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                    The Materials Project. 2020.  
"Materials Data on Al8Cr5 by Materials Project".  United States.  doi:https://doi.org/10.17188/1195138.  https://www.osti.gov/servlets/purl/1195138. Pub date:Wed Jul 15 00:00:00 EDT 2020

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@article{osti_1195138,

  title        = {Materials Data on Al8Cr5 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Al8Cr5 is Bergman Structure: Mg32(Al,Zn)49 Bergman-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are four inequivalent Cr sites. In the first Cr site, Cr is bonded in a 12-coordinate geometry to nine Cr and three equivalent Al atoms. There are a spread of Cr–Cr bond distances ranging from 2.30–2.71 Å. All Cr–Al bond lengths are 2.61 Å. In the second Cr site, Cr is bonded in a 12-coordinate geometry to six Cr and six Al atoms. There are three shorter (2.58 Å) and two longer (2.81 Å) Cr–Cr bond lengths. There are a spread of Cr–Al bond distances ranging from 2.51–2.72 Å. In the third Cr site, Cr is bonded in a 12-coordinate geometry to five Cr and seven Al atoms. Both Cr–Cr bond lengths are 2.82 Å. There are a spread of Cr–Al bond distances ranging from 2.55–2.64 Å. In the fourth Cr site, Cr is bonded in a 12-coordinate geometry to four Cr and eight Al atoms. There are a spread of Cr–Al bond distances ranging from 2.60–2.88 Å. There are five inequivalent Al sites. In the first Al site, Al is bonded in a distorted cuboctahedral geometry to three equivalent Cr and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.68–2.77 Å. In the second Al site, Al is bonded in a 1-coordinate geometry to four Cr and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.62–3.04 Å. In the third Al site, Al is bonded in a 12-coordinate geometry to four Cr and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.71–2.86 Å. In the fourth Al site, Al is bonded in a 11-coordinate geometry to three Cr and eight Al atoms. Both Al–Al bond lengths are 2.92 Å. In the fifth Al site, Al is bonded in a 12-coordinate geometry to five Cr and six Al atoms. Both Al–Al bond lengths are 2.79 Å.},

  doi          = {10.17188/1195138},

  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/10.17188/1195138

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