Materials Data on Mg5Ag by Materials Project

Abstract

Mg5Ag 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 to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with six MgMg8Ag4 cuboctahedra, edges with eight equivalent AgMg10 cuboctahedra, faces with two equivalent AgMg10 cuboctahedra, and faces with eight MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.13–3.19 Å. In the second Mg site, Mg is bonded to eight Mg and four equivalent Ag atoms to form distorted MgMg8Ag4 cuboctahedra that share corners with four equivalent AgMg10 cuboctahedra, corners with eighteen MgMg12 cuboctahedra, edges with six MgMg12 cuboctahedra, faces with four equivalent AgMg10 cuboctahedra, and faces with eight MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.04–3.17 Å. All Mg–Ag bond lengths are 3.07 Å. In the third Mg site, Mg is bonded to ten Mg and two equivalent Ag atoms to form distorted MgMg10Ag2 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with six MgMg12 cuboctahedra, faces with six equivalent AgMg10 cuboctahedra, and faces with eight MgMg12 cuboctahedra. There are four shorter (3.06 Å) and two longer (3.17 Å) Mg–Mg bond lengths. Both Mg–Ag bond lengths are 3.05 Å. In the fourth Mg site, Mg is bonded in a 12-coordinate geometry to six Mg and two equivalent Ag atoms. Both Mg–Ag bond lengths are 3.04 Å. In the fifth Mg site, Mg is bonded in a 12-coordinate geometry to six Mg and two equivalent Ag atoms. Both Mg–Ag bond lengths are 3.01 Å. Ag is bonded to ten Mg atoms to form distorted AgMg10 cuboctahedra that share corners with four equivalent MgMg8Ag4 cuboctahedra, corners with four equivalent AgMg10 cuboctahedra, edges with eight equivalent MgMg12 cuboctahedra, faces with four equivalent AgMg10 cuboctahedra, and faces with twelve MgMg12 cuboctahedra.