DOI: 10.17188/1710492
title: Materials Data on MgAlAg by Materials Project

description: AgAlMg crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are five inequivalent Mg sites. In the first Mg site, Mg is bonded in a 12-coordinate geometry to four Mg, seven Ag, and five Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.24–3.36 Å. There are a spread of Mg–Ag bond distances ranging from 3.08–3.24 Å. There are a spread of Mg–Al bond distances ranging from 3.13–3.21 Å. In the second Mg site, Mg is bonded in a 12-coordinate geometry to four Mg, five Ag, and seven Al atoms. There are one shorter (3.24 Å) and two longer (3.36 Å) Mg–Mg bond lengths. There are a spread of Mg–Ag bond distances ranging from 3.03–3.25 Å. There are a spread of Mg–Al bond distances ranging from 3.11–3.21 Å. In the third Mg site, Mg is bonded in a 12-coordinate geometry to four Mg, five Ag, and seven Al atoms. There are one shorter (3.30 Å) and two longer (3.36 Å) Mg–Mg bond lengths. There are a spread of Mg–Ag bond distances ranging from 3.03–3.25 Å. There are a spread of Mg–Al bond distances ranging from 3.11–3.21 Å. In the fourth Mg site, Mg is bonded in a 12-coordinate geometry to four Mg, seven Ag, and five Al atoms. The Mg–Mg bond length is 3.24 Å. There are a spread of Mg–Ag bond distances ranging from 3.08–3.24 Å. There are a spread of Mg–Al bond distances ranging from 3.13–3.21 Å. In the fifth Mg site, Mg is bonded in a 12-coordinate geometry to four Mg, seven Ag, and five Al atoms. There are a spread of Mg–Ag bond distances ranging from 3.08–3.24 Å. There are a spread of Mg–Al bond distances ranging from 3.13–3.21 Å. There are two inequivalent Ag sites. In the first Ag site, Ag is bonded to six Mg, two equivalent Ag, and four Al atoms to form distorted AgMg6Al4Ag2 cuboctahedra that share corners with four equivalent AgMg6Al2Ag4 cuboctahedra, corners with four AlMg6Ag6 cuboctahedra, edges with six equivalent AgMg6Al4Ag2 cuboctahedra, faces with six AlMg6Ag6 cuboctahedra, and faces with eight AgMg6Al4Ag2 cuboctahedra. Both Ag–Ag bond lengths are 2.85 Å. There are a spread of Ag–Al bond distances ranging from 2.63–2.69 Å. In the second Ag site, Ag is bonded to six Mg, four Ag, and two equivalent Al atoms to form distorted AgMg6Al2Ag4 cuboctahedra that share corners with four equivalent AlMg6Al4Ag2 cuboctahedra, corners with eight AgMg6Al4Ag2 cuboctahedra, edges with two equivalent AgMg6Al2Ag4 cuboctahedra, faces with six AlMg6Ag6 cuboctahedra, and faces with ten AgMg6Al4Ag2 cuboctahedra. There are one shorter (2.73 Å) and one longer (2.82 Å) Ag–Ag bond lengths. There are one shorter (2.63 Å) and one longer (2.76 Å) Ag–Al bond lengths. There are three inequivalent Al sites. In the first Al site, Al is bonded to six Mg and six Ag atoms to form distorted AlMg6Ag6 cuboctahedra that share corners with four equivalent AgMg6Al4Ag2 cuboctahedra, corners with six AlMg6Ag6 cuboctahedra, edges with six AlMg6Ag6 cuboctahedra, and faces with fourteen AgMg6Al4Ag2 cuboctahedra. In the second Al site, Al is bonded in a 2-coordinate geometry to six Mg, two equivalent Ag, and two equivalent Al atoms. There are one shorter (2.63 Å) and one longer (2.77 Å) Al–Al bond lengths. In the third Al site, Al is bonded to six Mg, two equivalent Ag, and four equivalent Al atoms to form distorted AlMg6Al4Ag2 cuboctahedra that share corners with six AlMg6Ag6 cuboctahedra, corners with twelve AgMg6Al4Ag2 cuboctahedra, edges with six AlMg6Ag6 cuboctahedra, and faces with ten AgMg6Al4Ag2 cuboctahedra.