Materials Data on Mg30Al24Ag19 by Materials Project

Abstract

Mg30Ag19Al24 is beta Plutonium-derived structured and crystallizes in the cubic Pm-3 space group. The structure is three-dimensional. there are five inequivalent Mg sites. In the first Mg site, Mg is bonded in a 2-coordinate geometry to four Ag and four Al atoms. There are a spread of Mg–Ag bond distances ranging from 2.98–3.23 Å. There are a spread of Mg–Al bond distances ranging from 3.02–3.12 Å. In the second Mg site, Mg is bonded in a distorted linear geometry to two Ag atoms. There are one shorter (2.67 Å) and one longer (2.94 Å) Mg–Ag bond lengths. In the third Mg site, Mg is bonded in a 1-coordinate geometry to two Ag and four equivalent Al atoms. There are one shorter (2.67 Å) and one longer (2.95 Å) Mg–Ag bond lengths. There are two shorter (3.13 Å) and two longer (3.14 Å) Mg–Al bond lengths. In the fourth Mg site, Mg is bonded in a 4-coordinate geometry to four Ag and four equivalent Al atoms. There are two shorter (2.86 Å) and two longer (3.11 Å) Mg–Ag bond lengths. All Mg–Al bond lengths are 3.23 Å. In the fifth Mg site, Mg is bonded in a 2-coordinate geometry to four Ag and eight Al atoms. There are two shorter (2.88 Å) and two longer (3.07 Å) Mg–Ag bond lengths. There are four shorter (3.08 Å) and four longer (3.17 Å) Mg–Al bond lengths. There are six inequivalent Ag sites. In the first Ag site, Ag is bonded in a 12-coordinate geometry to six Mg, two equivalent Ag, and four Al atoms. Both Ag–Ag bond lengths are 2.90 Å. There are two shorter (2.59 Å) and two longer (2.75 Å) Ag–Al bond lengths. In the second Ag site, Ag is bonded in a 12-coordinate geometry to six Mg, one Ag, and five Al atoms. The Ag–Ag bond length is 2.90 Å. There are a spread of Ag–Al bond distances ranging from 2.70–3.24 Å. In the third Ag site, Ag is bonded in a 12-coordinate geometry to four Mg, one Ag, and seven Al atoms. There are a spread of Ag–Al bond distances ranging from 2.71–3.02 Å. In the fourth Ag site, Ag is bonded in a cuboctahedral geometry to twelve equivalent Mg atoms. In the fifth Ag site, Ag is bonded in a 12-coordinate geometry to two equivalent Mg, two equivalent Ag, and eight Al atoms. There are a spread of Ag–Al bond distances ranging from 2.55–3.08 Å. In the sixth Ag site, Ag is bonded in a cuboctahedral geometry to twelve equivalent Mg atoms. There are three inequivalent Al sites. In the first Al site, Al is bonded in a 12-coordinate geometry to four Mg, five Ag, and three Al atoms. There are one shorter (2.74 Å) and two longer (2.94 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 12-coordinate geometry to five Mg, four Ag, and three Al atoms. There are one shorter (2.93 Å) and one longer (3.07 Å) Al–Al bond lengths. In the third Al site, Al is bonded in a 12-coordinate geometry to four Mg, five Ag, and three Al atoms. The Al–Al bond length is 2.68 Å.