Materials Data on Mg16Al12P by Materials Project
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.