Materials Data on InAg4 by Materials Project

Abstract

Ag4In is alpha La-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are seven inequivalent Ag sites. In the first Ag site, Ag is bonded to nine Ag and three equivalent In atoms to form AgIn3Ag9 cuboctahedra that share corners with twelve AgIn3Ag9 cuboctahedra, edges with six equivalent InIn6Ag6 cuboctahedra, edges with eighteen AgIn3Ag9 cuboctahedra, faces with six equivalent InIn6Ag6 cuboctahedra, and faces with twelve AgIn3Ag9 cuboctahedra. There are three shorter (2.91 Å) and six longer (3.05 Å) Ag–Ag bond lengths. All Ag–In bond lengths are 3.05 Å. In the second Ag site, Ag is bonded to twelve Ag atoms to form AgAg12 cuboctahedra that share corners with three equivalent InIn6Ag6 cuboctahedra, corners with nine AgIn3Ag9 cuboctahedra, edges with three equivalent InIn6Ag6 cuboctahedra, edges with twenty-one AgIn3Ag9 cuboctahedra, and faces with eighteen AgIn3Ag9 cuboctahedra. There are three shorter (2.94 Å) and six longer (3.05 Å) Ag–Ag bond lengths. In the third Ag site, Ag is bonded to twelve Ag atoms to form AgAg12 cuboctahedra that share corners with three equivalent InIn6Ag6 cuboctahedra, corners with nine AgIn3Ag9 cuboctahedra, edges with three equivalent InIn6Ag6 cuboctahedra, edges with twenty-one AgIn3Ag9 cuboctahedra, and faces with eighteen AgIn3Ag9 cuboctahedra. There are three shorter (2.91 Å) and six longer (3.05 Å) Ag–Ag bond lengths. In the fourth Ag site, Ag is bonded to twelve Ag atoms to form AgAg12 cuboctahedra that share corners with three equivalent InIn6Ag6 cuboctahedra, corners with nine AgAg12 cuboctahedra, edges with three equivalent InIn6Ag6 cuboctahedra, edges with twenty-one AgAg12 cuboctahedra, and faces with eighteen AgAg12 cuboctahedra. There are a spread of Ag–Ag bond distances ranging from 2.91–3.05 Å. In the fifth Ag site, Ag is bonded to twelve Ag atoms to form AgAg12 cuboctahedra that share corners with three equivalent InIn6Ag6 cuboctahedra, corners with fourteen AgAg12 cuboctahedra, edges with three equivalent InIn6Ag6 cuboctahedra, edges with nineteen AgIn3Ag9 cuboctahedra, and faces with twenty-one AgIn3Ag9 cuboctahedra. There are a spread of Ag–Ag bond distances ranging from 2.91–3.05 Å. In the sixth Ag site, Ag is bonded to sixteen Ag atoms to form AgAg16 cuboctahedra that share corners with three equivalent InIn6Ag6 cuboctahedra, corners with nineteen AgIn3Ag9 cuboctahedra, edges with three equivalent InIn6Ag6 cuboctahedra, edges with twenty-one AgIn3Ag9 cuboctahedra, and faces with thirty-four AgAg12 cuboctahedra. There are a spread of Ag–Ag bond distances ranging from 2.91–6.09 Å. In the seventh Ag site, Ag is bonded to nine Ag and three equivalent In atoms to form AgIn3Ag9 cuboctahedra that share corners with seventeen AgIn3Ag9 cuboctahedra, edges with six equivalent InIn6Ag6 cuboctahedra, edges with sixteen AgIn3Ag9 cuboctahedra, faces with six equivalent InIn6Ag6 cuboctahedra, and faces with fifteen AgAg16 cuboctahedra. All Ag–Ag bond lengths are 3.05 Å. All Ag–In bond lengths are 3.05 Å. In is bonded to six equivalent Ag and six equivalent In atoms to form InIn6Ag6 cuboctahedra that share corners with six AgAg12 cuboctahedra, corners with six equivalent InIn6Ag6 cuboctahedra, edges with six equivalent InIn6Ag6 cuboctahedra, edges with eighteen AgIn3Ag9 cuboctahedra, faces with six equivalent InIn6Ag6 cuboctahedra, and faces with twelve equivalent AgIn3Ag9 cuboctahedra. All In–In bond lengths are 3.05 Å.