Materials Data on Ca6Ag16N by Materials Project

Abstract

Ca6Ag16N crystallizes in the cubic Im-3m space group. The structure is three-dimensional. Ca is bonded in a single-bond geometry to twelve Ag and one N atom. There are a spread of Ca–Ag bond distances ranging from 3.24–3.56 Å. The Ca–N bond length is 2.53 Å. There are two inequivalent Ag sites. In the first Ag site, Ag is bonded in a 12-coordinate geometry to four equivalent Ca and eight Ag atoms. There are a spread of Ag–Ag bond distances ranging from 2.83–3.03 Å. In the second Ag site, Ag is bonded to six equivalent Ca and six equivalent Ag atoms to form AgCa6Ag6 cuboctahedra that share corners with six equivalent AgCa6Ag6 cuboctahedra, faces with six equivalent AgCa6Ag6 cuboctahedra, and faces with two equivalent NCa6 octahedra. N is bonded to six equivalent Ca atoms to form NCa6 octahedra that share faces with eight equivalent AgCa6Ag6 cuboctahedra.