Materials Data on CaAl9Ni by Materials Project

doi:10.17188/1206891

Title: Materials Data on CaAl9Ni by Materials Project

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Abstract

Al9NiCa crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ca is bonded to twelve equivalent Al atoms to form distorted face-sharing CaAl12 cuboctahedra. There are six shorter (3.30 Å) and six longer (3.45 Å) Ca–Al bond lengths. Ni is bonded in a 9-coordinate geometry to nine Al atoms. There are six shorter (2.48 Å) and three longer (2.50 Å) Ni–Al bond lengths. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 1-coordinate geometry to two equivalent Ca, one Ni, and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.74–2.88 Å. In the second Al site, Al is bonded in a distorted single-bond geometry to one Ni and eight equivalent Al atoms.

Authors:: The Materials Project

Publication Date:: Sat Jul 18 00:00:00 EDT 2020

Other Number(s):: mp-3479

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; CaAl9Ni; Al-Ca-Ni

OSTI Identifier:: 1206891

DOI:: https://doi.org/10.17188/1206891

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                    The Materials Project. Materials Data on CaAl9Ni by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1206891.

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                    The Materials Project. Materials Data on CaAl9Ni by Materials Project.  United States.  doi:https://doi.org/10.17188/1206891

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                    The Materials Project. 2020.  
"Materials Data on CaAl9Ni by Materials Project".  United States.  doi:https://doi.org/10.17188/1206891.  https://www.osti.gov/servlets/purl/1206891. Pub date:Sat Jul 18 00:00:00 EDT 2020

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@article{osti_1206891,

  title        = {Materials Data on CaAl9Ni by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Al9NiCa crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ca is bonded to twelve equivalent Al atoms to form distorted face-sharing CaAl12 cuboctahedra. There are six shorter (3.30 Å) and six longer (3.45 Å) Ca–Al bond lengths. Ni is bonded in a 9-coordinate geometry to nine Al atoms. There are six shorter (2.48 Å) and three longer (2.50 Å) Ni–Al bond lengths. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 1-coordinate geometry to two equivalent Ca, one Ni, and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.74–2.88 Å. In the second Al site, Al is bonded in a distorted single-bond geometry to one Ni and eight equivalent Al atoms.},

  doi          = {10.17188/1206891},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sat Jul 18 00:00:00 EDT 2020},

  month        = {Sat Jul 18 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1206891

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