Materials Data on Mg16Al12P by Materials Project

doi:10.17188/1662322

Title: Materials Data on Mg16Al12P by Materials Project

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Abstract

Mg16Al12P crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are five inequivalent Mg sites. In the first Mg site, Mg is bonded in a distorted single-bond geometry to three equivalent Mg, twelve Al, and one P atom. All Mg–Mg bond lengths are 3.14 Å. There are a spread of Mg–Al bond distances ranging from 3.14–3.27 Å. The Mg–P bond length is 2.70 Å. In the second Mg site, Mg is bonded in a 10-coordinate geometry to four Mg and six Al atoms. There are one shorter (3.01 Å) and two longer (3.03 Å) Mg–Mg bond lengths. There are a spread of Mg–Al bond distances ranging from 3.05–3.14 Å. In the third Mg site, Mg is bonded in a 1-coordinate geometry to six Mg, five Al, and one P atom. There are a spread of Mg–Mg bond distances ranging from 3.08–3.32 Å. There are a spread of Mg–Al bond distances ranging from 2.95–3.12 Å. The Mg–P bond length is 3.01 Å. In the fourth Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five Al atoms. There are two shorter (3.09 Å) and two longer (3.14 Å) Mg–Mg bond lengths. There are amore »« less

Authors:: The Materials Project

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

Other Number(s):: mp-1185689

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; Mg16Al12P; Al-Mg-P

OSTI Identifier:: 1662322

DOI:: https://doi.org/10.17188/1662322

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                    The Materials Project. Materials Data on Mg16Al12P by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1662322.

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                    The Materials Project. Materials Data on Mg16Al12P by Materials Project.  United States.  doi:https://doi.org/10.17188/1662322

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                    The Materials Project. 2020.  
"Materials Data on Mg16Al12P by Materials Project".  United States.  doi:https://doi.org/10.17188/1662322.  https://www.osti.gov/servlets/purl/1662322. Pub date:Wed Jul 15 00:00:00 EDT 2020

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@article{osti_1662322,

  title        = {Materials Data on Mg16Al12P by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Mg16Al12P crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are five inequivalent Mg sites. In the first Mg site, Mg is bonded in a distorted single-bond geometry to three equivalent Mg, twelve Al, and one P atom. All Mg–Mg bond lengths are 3.14 Å. There are a spread of Mg–Al bond distances ranging from 3.14–3.27 Å. The Mg–P bond length is 2.70 Å. In the second Mg site, Mg is bonded in a 10-coordinate geometry to four Mg and six Al atoms. There are one shorter (3.01 Å) and two longer (3.03 Å) Mg–Mg bond lengths. There are a spread of Mg–Al bond distances ranging from 3.05–3.14 Å. In the third Mg site, Mg is bonded in a 1-coordinate geometry to six Mg, five Al, and one P atom. There are a spread of Mg–Mg bond distances ranging from 3.08–3.32 Å. There are a spread of Mg–Al bond distances ranging from 2.95–3.12 Å. The Mg–P bond length is 3.01 Å. In the fourth Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five Al atoms. There are two shorter (3.09 Å) and two longer (3.14 Å) Mg–Mg bond lengths. There are a spread of Mg–Al bond distances ranging from 2.99–3.09 Å. In the fifth Mg site, Mg is bonded in a 12-coordinate geometry to five Mg and five Al atoms. There are a spread of Mg–Al bond distances ranging from 2.88–3.12 Å. There are three inequivalent Al sites. In the first Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms. There are one shorter (2.70 Å) and two longer (2.75 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a distorted q6 geometry to eight Mg and three Al atoms. Both Al–Al bond lengths are 2.78 Å. In the third Al site, Al is bonded in a 11-coordinate geometry to seven Mg, three Al, and one P atom. There are one shorter (2.72 Å) and one longer (2.75 Å) Al–Al bond lengths. The Al–P bond length is 2.91 Å. P is bonded in a 10-coordinate geometry to four Mg and six equivalent Al atoms.},

  doi          = {10.17188/1662322},

  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/10.17188/1662322

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