Materials Data on Mg5Ag by Materials Project

Abstract

Mg5Ag crystallizes in the monoclinic Cm 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 seven Mg and two equivalent Ag atoms. There are a spread of Mg–Mg bond distances ranging from 3.03–3.15 Å. Both Mg–Ag bond lengths are 2.96 Å. In the second Mg site, Mg is bonded to ten Mg and two equivalent Ag atoms to form distorted MgMg10Ag2 cuboctahedra that share corners with six equivalent MgMg10Ag2 cuboctahedra, edges with six equivalent MgMg11Ag cuboctahedra, and faces with five MgMg10Ag2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 2.98–3.24 Å. Both Mg–Ag bond lengths are 3.14 Å. In the third Mg site, Mg is bonded to eleven Mg and one Ag atom to form distorted MgMg11Ag cuboctahedra that share corners with six equivalent MgMg11Ag cuboctahedra, edges with six equivalent MgMg10Ag2 cuboctahedra, and faces with five MgMg10Ag2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.07–3.22 Å. The Mg–Ag bond length is 3.07 Å. In the fourth Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and two equivalent Ag atoms. Both Mg–Mg bond lengths are 3.11 Å. Both Mg–Ag bond lengths are 2.96 Å. In the fifth Mg site, Mg is bonded in a 12-coordinate geometry to nine Mg and three equivalent Ag atoms. Both Mg–Mg bond lengths are 3.22 Å. There are two shorter (2.97 Å) and one longer (3.21 Å) Mg–Ag bond lengths. Ag is bonded in a 12-coordinate geometry to ten Mg atoms.