Materials Data on Mg32Al36Ag13 by Materials Project

Mg32Ag13Al36 is beta Uranium-derived structured and crystallizes in the cubic Im-3 space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 12-coordinate geometry to four Mg, three equivalent Ag, and nine Al atoms. There are one shorter (3.13 Å) and three longer (3.38 Å) Mg–Mg bond lengths. All Mg–Ag bond lengths are 3.30 Å. There are a spread of Mg–Al bond distances ranging from 3.06–3.17 Å. In the second Mg site, Mg is bonded in a 10-coordinate geometry to four Mg, two equivalent Ag, and four equivalent Al atoms. There are a spread of Mg–Mg bond distances ranging from 2.82–3.20 Å. Both Mg–Ag bond lengths are 2.93 Å. All Mg–Al bond lengths are 3.03 Å. In the third Mg site, Mg is bonded in a 10-coordinate geometry to five Mg, two equivalent Ag, and eight equivalent Al atoms. Both Mg–Mg bond lengths are 3.07 Å. Both Mg–Ag bond lengths are 3.26 Å. There are four shorter (3.14 Å) and four longer (3.17 Å) Mg–Al bond lengths. In the fourth Mg site, Mg is bonded in a 2-coordinate geometry to four Mg, three equivalent Ag, and seven Al atoms. The Mg–Mg bond length is 3.38 Å. There are two shorter (3.07 Å) and one longer (3.44 Å) Mg–Ag bond lengths. There are a spread of Mg–Al bond distances ranging from 3.06–3.18 Å. There are two inequivalent Ag sites. In the first Ag site, Ag is bonded in a 12-coordinate geometry to seven Mg and five Al atoms. There are a spread of Ag–Al bond distances ranging from 2.54–2.75 Å. In the second Ag site, Ag is bonded in a cuboctahedral geometry to twelve equivalent Al atoms. All Ag–Al bond lengths are 2.70 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded to seven Mg, two equivalent Ag, and three equivalent Al atoms to form a mixture of distorted edge, face, and corner-sharing AlMg7Al3Ag2 cuboctahedra. There are two shorter (2.73 Å) and one longer (2.79 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 12-coordinate geometry to five Mg, two Ag, and five equivalent Al atoms. There are four shorter (2.84 Å) and one longer (2.86 Å) Al–Al bond lengths.