Materials Data on Ca(Al5Cr)2 by Materials Project

doi:10.17188/1192928

Title: Materials Data on Ca(Al5Cr)2 by Materials Project

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Abstract

CaCr2Al10 is Bergman Structure: Mg32(Al,Zn)49 Bergman-like structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a 12-coordinate geometry to four equivalent Cr and twelve Al atoms. All Ca–Cr bond lengths are 3.36 Å. There are four shorter (3.17 Å) and eight longer (3.31 Å) Ca–Al bond lengths. In the second Ca site, Ca is bonded in a 8-coordinate geometry to sixteen Al atoms. There are a spread of Ca–Al bond distances ranging from 3.18–3.33 Å. Cr is bonded in a 12-coordinate geometry to one Ca and ten Al atoms. There are a spread of Cr–Al bond distances ranging from 2.53–2.76 Å. There are ten inequivalent Al sites. In the first Al site, Al is bonded in a 10-coordinate geometry to one Ca, two equivalent Cr, and seven Al atoms. There are a spread of Al–Al bond distances ranging from 2.76–2.92 Å. In the second Al site, Al is bonded in a 9-coordinate geometry to one Ca, two equivalent Cr, and seven Al atoms. There are a spread of Al–Al bond distances ranging from 2.58–3.10 Å. In the third Al site, Almore »« less

Authors:: The Materials Project

Publication Date:: Thu Apr 30 00:00:00 EDT 2020

Other Number(s):: mp-18142

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; Ca(Al5Cr)2; Al-Ca-Cr

OSTI Identifier:: 1192928

DOI:: https://doi.org/10.17188/1192928

Citation Formats


                    The Materials Project. Materials Data on Ca(Al5Cr)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1192928.

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                    The Materials Project. Materials Data on Ca(Al5Cr)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1192928

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                    The Materials Project. 2020.  
"Materials Data on Ca(Al5Cr)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1192928.  https://www.osti.gov/servlets/purl/1192928. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1192928,

  title        = {Materials Data on Ca(Al5Cr)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CaCr2Al10 is Bergman Structure: Mg32(Al,Zn)49 Bergman-like structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a 12-coordinate geometry to four equivalent Cr and twelve Al atoms. All Ca–Cr bond lengths are 3.36 Å. There are four shorter (3.17 Å) and eight longer (3.31 Å) Ca–Al bond lengths. In the second Ca site, Ca is bonded in a 8-coordinate geometry to sixteen Al atoms. There are a spread of Ca–Al bond distances ranging from 3.18–3.33 Å. Cr is bonded in a 12-coordinate geometry to one Ca and ten Al atoms. There are a spread of Cr–Al bond distances ranging from 2.53–2.76 Å. There are ten inequivalent Al sites. In the first Al site, Al is bonded in a 10-coordinate geometry to one Ca, two equivalent Cr, and seven Al atoms. There are a spread of Al–Al bond distances ranging from 2.76–2.92 Å. In the second Al site, Al is bonded in a 9-coordinate geometry to one Ca, two equivalent Cr, and seven Al atoms. There are a spread of Al–Al bond distances ranging from 2.58–3.10 Å. In the third Al site, Al is bonded in a 10-coordinate geometry to one Ca, two equivalent Cr, and seven Al atoms. Both Al–Cr bond lengths are 2.73 Å. There are a spread of Al–Al bond distances ranging from 2.76–2.92 Å. In the fourth Al site, Al is bonded in a 10-coordinate geometry to one Ca, two equivalent Cr, and seven Al atoms. There are a spread of Al–Al bond distances ranging from 2.81–2.92 Å. In the fifth Al site, Al is bonded in a 12-coordinate geometry to two equivalent Ca, two equivalent Cr, and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.72–2.93 Å. In the sixth Al site, Al is bonded in a 12-coordinate geometry to two equivalent Ca, two equivalent Cr, and eight Al atoms. Both Al–Ca bond lengths are 3.31 Å. Both Al–Cr bond lengths are 2.53 Å. There are two shorter (2.72 Å) and two longer (2.93 Å) Al–Al bond lengths. In the seventh Al site, Al is bonded in a 12-coordinate geometry to two equivalent Ca, two equivalent Cr, and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.72–2.93 Å. In the eighth Al site, Al is bonded in a 12-coordinate geometry to two equivalent Ca, two equivalent Cr, and eight Al atoms. Both Al–Cr bond lengths are 2.53 Å. There are a spread of Al–Al bond distances ranging from 2.72–2.93 Å. In the ninth Al site, Al is bonded in a 12-coordinate geometry to one Ca, two equivalent Cr, and eight Al atoms. Both Al–Al bond lengths are 2.64 Å. In the tenth Al site, Al is bonded in a 12-coordinate geometry to two equivalent Ca, two equivalent Cr, and eight Al atoms. Both Al–Al bond lengths are 2.81 Å.},

  doi          = {10.17188/1192928},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Thu Apr 30 00:00:00 EDT 2020},

  month        = {Thu Apr 30 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1192928

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