Materials Data on Mg16Al12Pd by Materials Project

Abstract

Mg16PdAl12 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are ten inequivalent Mg sites. In the first Mg site, Mg is bonded in a 12-coordinate geometry to four Mg and twelve Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.15–3.30 Å. There are a spread of Mg–Al bond distances ranging from 3.12–3.24 Å. In the second 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 3.05–3.13 Å. There are a spread of Mg–Al bond distances ranging from 2.94–3.13 Å. In the third Mg site, Mg is bonded in a 1-coordinate geometry to five Mg, one Pd, and six Al atoms. There are two shorter (3.08 Å) and two longer (3.21 Å) Mg–Mg bond lengths. The Mg–Pd bond length is 2.98 Å. There are a spread of Mg–Al bond distances ranging from 2.99–3.33 Å. In the fourth Mg site, Mg is bonded in a 1-coordinate geometry to four Mg, one Pd, and six Al atoms. Both Mg–Mg bond lengths are 3.00 Å. The Mg–Pd bond length is 2.86 Å. There are a spread of Mg–Al bond distances ranging from 3.03–3.14 Å. In the fifth Mg site, Mg is bonded in a 12-coordinate geometry to four Mg, one Pd, and five Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.03–3.28 Å. The Mg–Pd bond length is 3.18 Å. There are a spread of Mg–Al bond distances ranging from 2.85–3.11 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 3.10–3.16 Å. There are a spread of Mg–Al bond distances ranging from 2.87–3.19 Å. In the seventh Mg site, Mg is bonded in a 2-coordinate geometry to four Mg, one Pd, and five Al atoms. There are one shorter (3.09 Å) and one longer (3.22 Å) Mg–Mg bond lengths. The Mg–Pd bond length is 2.82 Å. There are a spread of Mg–Al bond distances ranging from 2.86–3.16 Å. In the eighth Mg site, Mg is bonded in a 10-coordinate geometry to four Mg and six Al atoms. There are one shorter (3.04 Å) and one longer (3.05 Å) Mg–Mg bond lengths. There are a spread of Mg–Al bond distances ranging from 3.06–3.13 Å. In the ninth Mg site, Mg is bonded in a 1-coordinate geometry to seven Mg, one Pd, and five Al atoms. The Mg–Mg bond length is 3.16 Å. The Mg–Pd bond length is 3.17 Å. There are a spread of Mg–Al bond distances ranging from 2.85–3.23 Å. In the tenth 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 2.90–3.09 Å. Pd is bonded in a 11-coordinate geometry to eight Mg and three Al atoms. There are one shorter (2.63 Å) and two longer (2.66 Å) Pd–Al bond lengths. There are seven inequivalent Al sites. In the first Al site, Al is bonded in a 1-coordinate geometry to seven Mg, one Pd, and three Al atoms. There are one shorter (2.71 Å) and two longer (2.76 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 2.75 Å. In the third 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 fourth Al site, Al is bonded in a 10-coordinate geometry to seven Mg and three Al atoms. There are one shorter (2.67 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 eight Mg and three Al atoms. The Al–Al bond length is 2.73 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 2.70 Å. In the seventh Al site, Al is bonded in a 1-coordinate geometry to eight Mg, one Pd, and three Al atoms. The Al–Al bond length is 2.72 Å.