DOE OSTI2020
Mg16Al12Cl 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 2-coordinate geometry to four Mg and twelve Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.12–3.21 Å. There are a spread of Mg–Al bond distances ranging from 3.01–3.28 Å. In the second Mg site, Mg is bonded in a 10-coordinate geometry to four Mg and six Al atoms. There are a spread of Mg–Mg bond distances ranging from 2.98–3.13 Å. There are a spread of Mg–Al bond distances ranging from 3.03–3.12 Å. In the third Mg site, Mg is bonded in a distorted single-bond geometry to five Mg, six Al, and one Cl atom. There are a spread of Mg–Mg bond distances ranging from 3.07–3.39 Å. There are a spread of Mg–Al bond distances ranging from 3.02–3.18 Å. The Mg–Cl bond length is 2.96 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 3.05–3.14 Å. There are a spread of Mg–Al bond distances ranging from 2.96–3.17 Å. In the fifth Mg site, Mg is bonded in a distorted single-bond geometry to four Mg, four Al, and one Cl atom. There are a spread of Mg–Mg bond distances ranging from 3.12–3.23 Å. There are a spread of Mg–Al bond distances ranging from 2.97–2.99 Å. The Mg–Cl bond length is 2.69 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 3.08–3.17 Å. There are a spread of Mg–Al bond distances ranging from 2.91–3.31 Å. In the seventh Mg site, Mg is bonded in a 2-coordinate geometry to four Mg and five Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.13–3.23 Å. There are a spread of Mg–Al bond distances ranging from 2.87–3.20 Å. In the eighth Mg site, Mg is bonded in a 11-coordinate geometry to four Mg and seven Al atoms. There are one shorter (3.06 Å) and one longer (3.08 Å) Mg–Mg bond lengths. There are a spread of Mg–Al bond distances ranging from 2.99–3.35 Å. In the ninth Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg, five Al, and one Cl atom. There are a spread of Mg–Mg bond distances ranging from 3.05–3.19 Å. There are a spread of Mg–Al bond distances ranging from 2.99–3.22 Å. The Mg–Cl bond length is 3.12 Å. In the tenth Mg site, Mg is bonded in a 12-coordinate geometry to five Mg and five Al atoms. There are two shorter (3.11 Å) and one longer (3.22 Å) Mg–Mg bond lengths. There are a spread of Mg–Al bond distances ranging from 2.89–3.07 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 3.16–3.29 Å. There are a spread of Mg–Al bond distances ranging from 2.90–3.11 Å. In the twelfth Mg site, Mg is bonded in a 1-coordinate geometry to seven Mg, five Al, and one Cl atom. There are a spread of Mg–Mg bond distances ranging from 3.09–3.20 Å. There are a spread of Mg–Al bond distances ranging from 2.97–3.23 Å. The Mg–Cl bond length is 3.07 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 3.02–3.28 Å. In the fourteenth Mg site, Mg is bonded in a 2-coordinate geometry to five Mg and five Al atoms. There are a spread of Mg–Al bond distances ranging from 2.86–3.21 Å. In the fifteenth Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five Al atoms. The Mg–Mg bond length is 3.24 Å. There are a spread of Mg–Al bond distances ranging from 2.88–3.33 Å. In the sixteenth Mg site, Mg is bonded in a distorted single-bond geometry to five Mg, four Al, and one Cl atom. There are a spread of Mg–Al bond distances ranging from 2.96–3.01 Å. The Mg–Cl bond length is 2.72 Å. There are twelve 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 a spread of Al–Al bond distances ranging from 2.70–2.81 Å. In the second Al site, Al is bonded in a 9-coordinate geometry to five Mg and three Al atoms. There are one shorter (2.71 Å) and one longer (2.72 Å) Al–Al bond lengths. In the third Al site, Al is bonded in a 10-coordinate geometry to seven Mg and three Al atoms. There are one shorter (2.69 Å) and one longer (2.74 Å) Al–Al bond lengths. In the fourth Al site, Al is bonded in a 10-coordinate geometry to seven Mg and three Al atoms. There are a spread of Al–Al bond distances ranging from 2.69–2.74 Å. In the fifth Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms. There are one shorter (2.66 Å) and one longer (2.74 Å) Al–Al bond lengths. 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 2.81 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 2.69–2.82 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 (2.67 Å) and one longer (2.71 Å) Al–Al bond lengths. In the tenth Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms. In the eleventh Al site, Al is bonded in a 10-coordinate geometry to seven Mg and three Al atoms. In the twelfth Al site, Al is bonded in a 10-coordinate geometry to seven Mg and three Al atoms. Cl is bonded in a 3-coordinate geometry to five Mg atoms.