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Title: Materials Data on Mg16Al12I by Materials Project

Abstract

Mg16Al12I is beta Plutonium-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent Mg sites. In the first Mg site, Mg is bonded in a 1-coordinate geometry to two Mg, six Al, and one I atom. Both Mg–Mg bond lengths are 3.12 Å. There are a spread of Mg–Al bond distances ranging from 2.98–3.11 Å. The Mg–I bond length is 3.11 Å. In the second Mg site, Mg is bonded in a 1-coordinate geometry to four Mg and twelve Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.12–3.24 Å. There are a spread of Mg–Al bond distances ranging from 2.98–3.37 Å. In the third Mg site, Mg is bonded in a 10-coordinate geometry to four Mg and six Al atoms. There are two shorter (3.04 Å) and one longer (3.10 Å) Mg–Mg bond lengths. There are a spread of Mg–Al bond distances ranging from 3.05–3.19 Å. In the fourth Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.06–3.18 Å. There are a spread of Mg–Al bond distances ranging from 3.01–3.17more » Å. In the fifth Mg site, Mg is bonded in a 1-coordinate geometry to five Mg, four Al, and one I atom. There are a spread of Mg–Mg bond distances ranging from 3.13–3.24 Å. There are a spread of Mg–Al bond distances ranging from 2.89–3.03 Å. The Mg–I bond length is 3.05 Å. In the sixth Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.07–3.19 Å. There are a spread of Mg–Al bond distances ranging from 2.94–3.34 Å. In the seventh Mg site, Mg is bonded in a 4-coordinate geometry to six Mg, five Al, and one I atom. There are a spread of Mg–Mg bond distances ranging from 3.10–3.49 Å. There are a spread of Mg–Al bond distances ranging from 2.89–3.23 Å. The Mg–I bond length is 3.32 Å. In the eighth Mg site, Mg is bonded in a 2-coordinate geometry to six Mg and eight Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.06–3.46 Å. There are a spread of Mg–Al bond distances ranging from 3.00–3.43 Å. In the ninth Mg site, Mg is bonded in a 1-coordinate geometry to six Mg, five Al, and one I atom. There are a spread of Mg–Mg bond distances ranging from 3.05–3.14 Å. There are a spread of Mg–Al bond distances ranging from 3.08–3.30 Å. The Mg–I bond length is 3.14 Å. In the tenth Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.11–3.23 Å. There are a spread of Mg–Al bond distances ranging from 2.91–3.15 Å. In the eleventh Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.17–3.29 Å. There are a spread of Mg–Al bond distances ranging from 2.92–3.18 Å. In the twelfth Mg site, Mg is bonded in a 1-coordinate geometry to six Mg, five Al, and one I atom. There are a spread of Mg–Mg bond distances ranging from 3.08–3.24 Å. There are a spread of Mg–Al bond distances ranging from 3.08–3.30 Å. The Mg–I bond length is 3.12 Å. In the thirteenth Mg site, Mg is bonded in a 11-coordinate geometry to four Mg and seven Al atoms. The Mg–Mg bond length is 3.15 Å. There are a spread of Mg–Al bond distances ranging from 3.01–3.31 Å. In the fourteenth Mg site, Mg is bonded in a 4-coordinate geometry to five Mg, five Al, and one I atom. There are a spread of Mg–Al bond distances ranging from 2.89–3.23 Å. The Mg–I bond length is 3.36 Å. In the fifteenth 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 2.93–3.35 Å. In the sixteenth Mg site, Mg is bonded in a 5-coordinate geometry to five Mg, four Al, and one I atom. There are a spread of Mg–Al bond distances ranging from 2.91–3.00 Å. The Mg–I bond length is 3.08 Å. There are twelve inequivalent Al sites. In the first Al site, Al is bonded in a 9-coordinate geometry to five Mg, three Al, and one I atom. All Al–Al bond lengths are 2.72 Å. The Al–I bond length is 3.15 Å. In the second Al site, Al is bonded in a 10-coordinate geometry to eight Mg and three Al atoms. There are one shorter (2.76 Å) and one longer (2.80 Å) Al–Al bond lengths. In the third Al site, Al is bonded in a 12-coordinate geometry to seven Mg and three Al atoms. There are a spread of Al–Al bond distances ranging from 2.70–2.77 Å. In the fourth Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms. There are one shorter (2.69 Å) and one longer (2.75 Å) Al–Al bond lengths. In the fifth Al site, Al is bonded in a 11-coordinate geometry to seven Mg, three Al, and one I atom. There are one shorter (2.66 Å) and one longer (2.81 Å) Al–Al bond lengths. The Al–I bond length is 3.40 Å. In the sixth Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms. The Al–Al bond length is 2.87 Å. In the seventh Al site, Al is bonded in a 12-coordinate geometry to nine Mg and three Al atoms. In the eighth Al site, Al is bonded in a 12-coordinate geometry to nine Mg and three Al atoms. There are a spread of Al–Al bond distances ranging from 2.70–2.87 Å. In the ninth Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms. There are one shorter (2.68 Å) and one longer (2.69 Å) Al–Al bond lengths. In the tenth Al site, Al is bonded in a 11-coordinate geometry to seven Mg, three Al, and one I atom. The Al–I bond length is 3.38 Å. In the eleventh Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms. In the twelfth Al site, Al is bonded in a 12-coordinate geometry to eight Mg and three Al atoms. I is bonded in a 12-coordinate geometry to seven Mg and three Al atoms.« less

Publication Date:
Other Number(s):
mp-1185676
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Mg16Al12I; Al-I-Mg
OSTI Identifier:
1716483
DOI:
https://doi.org/10.17188/1716483

Citation Formats

The Materials Project. Materials Data on Mg16Al12I by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1716483.
The Materials Project. Materials Data on Mg16Al12I by Materials Project. United States. doi:https://doi.org/10.17188/1716483
The Materials Project. 2020. "Materials Data on Mg16Al12I by Materials Project". United States. doi:https://doi.org/10.17188/1716483. https://www.osti.gov/servlets/purl/1716483. Pub date:Fri May 01 00:00:00 EDT 2020
@article{osti_1716483,
title = {Materials Data on Mg16Al12I by Materials Project},
author = {The Materials Project},
abstractNote = {Mg16Al12I is beta Plutonium-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent Mg sites. In the first Mg site, Mg is bonded in a 1-coordinate geometry to two Mg, six Al, and one I atom. Both Mg–Mg bond lengths are 3.12 Å. There are a spread of Mg–Al bond distances ranging from 2.98–3.11 Å. The Mg–I bond length is 3.11 Å. In the second Mg site, Mg is bonded in a 1-coordinate geometry to four Mg and twelve Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.12–3.24 Å. There are a spread of Mg–Al bond distances ranging from 2.98–3.37 Å. In the third Mg site, Mg is bonded in a 10-coordinate geometry to four Mg and six Al atoms. There are two shorter (3.04 Å) and one longer (3.10 Å) Mg–Mg bond lengths. There are a spread of Mg–Al bond distances ranging from 3.05–3.19 Å. In the fourth Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.06–3.18 Å. There are a spread of Mg–Al bond distances ranging from 3.01–3.17 Å. In the fifth Mg site, Mg is bonded in a 1-coordinate geometry to five Mg, four Al, and one I atom. There are a spread of Mg–Mg bond distances ranging from 3.13–3.24 Å. There are a spread of Mg–Al bond distances ranging from 2.89–3.03 Å. The Mg–I bond length is 3.05 Å. In the sixth Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.07–3.19 Å. There are a spread of Mg–Al bond distances ranging from 2.94–3.34 Å. In the seventh Mg site, Mg is bonded in a 4-coordinate geometry to six Mg, five Al, and one I atom. There are a spread of Mg–Mg bond distances ranging from 3.10–3.49 Å. There are a spread of Mg–Al bond distances ranging from 2.89–3.23 Å. The Mg–I bond length is 3.32 Å. In the eighth Mg site, Mg is bonded in a 2-coordinate geometry to six Mg and eight Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.06–3.46 Å. There are a spread of Mg–Al bond distances ranging from 3.00–3.43 Å. In the ninth Mg site, Mg is bonded in a 1-coordinate geometry to six Mg, five Al, and one I atom. There are a spread of Mg–Mg bond distances ranging from 3.05–3.14 Å. There are a spread of Mg–Al bond distances ranging from 3.08–3.30 Å. The Mg–I bond length is 3.14 Å. In the tenth Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.11–3.23 Å. There are a spread of Mg–Al bond distances ranging from 2.91–3.15 Å. In the eleventh Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.17–3.29 Å. There are a spread of Mg–Al bond distances ranging from 2.92–3.18 Å. In the twelfth Mg site, Mg is bonded in a 1-coordinate geometry to six Mg, five Al, and one I atom. There are a spread of Mg–Mg bond distances ranging from 3.08–3.24 Å. There are a spread of Mg–Al bond distances ranging from 3.08–3.30 Å. The Mg–I bond length is 3.12 Å. In the thirteenth Mg site, Mg is bonded in a 11-coordinate geometry to four Mg and seven Al atoms. The Mg–Mg bond length is 3.15 Å. There are a spread of Mg–Al bond distances ranging from 3.01–3.31 Å. In the fourteenth Mg site, Mg is bonded in a 4-coordinate geometry to five Mg, five Al, and one I atom. There are a spread of Mg–Al bond distances ranging from 2.89–3.23 Å. The Mg–I bond length is 3.36 Å. In the fifteenth 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 2.93–3.35 Å. In the sixteenth Mg site, Mg is bonded in a 5-coordinate geometry to five Mg, four Al, and one I atom. There are a spread of Mg–Al bond distances ranging from 2.91–3.00 Å. The Mg–I bond length is 3.08 Å. There are twelve inequivalent Al sites. In the first Al site, Al is bonded in a 9-coordinate geometry to five Mg, three Al, and one I atom. All Al–Al bond lengths are 2.72 Å. The Al–I bond length is 3.15 Å. In the second Al site, Al is bonded in a 10-coordinate geometry to eight Mg and three Al atoms. There are one shorter (2.76 Å) and one longer (2.80 Å) Al–Al bond lengths. In the third Al site, Al is bonded in a 12-coordinate geometry to seven Mg and three Al atoms. There are a spread of Al–Al bond distances ranging from 2.70–2.77 Å. In the fourth Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms. There are one shorter (2.69 Å) and one longer (2.75 Å) Al–Al bond lengths. In the fifth Al site, Al is bonded in a 11-coordinate geometry to seven Mg, three Al, and one I atom. There are one shorter (2.66 Å) and one longer (2.81 Å) Al–Al bond lengths. The Al–I bond length is 3.40 Å. In the sixth Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms. The Al–Al bond length is 2.87 Å. In the seventh Al site, Al is bonded in a 12-coordinate geometry to nine Mg and three Al atoms. In the eighth Al site, Al is bonded in a 12-coordinate geometry to nine Mg and three Al atoms. There are a spread of Al–Al bond distances ranging from 2.70–2.87 Å. In the ninth Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms. There are one shorter (2.68 Å) and one longer (2.69 Å) Al–Al bond lengths. In the tenth Al site, Al is bonded in a 11-coordinate geometry to seven Mg, three Al, and one I atom. The Al–I bond length is 3.38 Å. In the eleventh Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms. In the twelfth Al site, Al is bonded in a 12-coordinate geometry to eight Mg and three Al atoms. I is bonded in a 12-coordinate geometry to seven Mg and three Al atoms.},
doi = {10.17188/1716483},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}