Materials Data on Ca2MgAg3 by Materials Project

Abstract

Ca2MgAg3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ca is bonded in a 9-coordinate geometry to four equivalent Ca, three equivalent Mg, and nine equivalent Ag atoms. There are one shorter (3.46 Å) and three longer (3.63 Å) Ca–Ca bond lengths. All Ca–Mg bond lengths are 3.51 Å. There are three shorter (3.28 Å) and six longer (3.47 Å) Ca–Ag bond lengths. Mg is bonded to six equivalent Ca and six equivalent Ag atoms to form a mixture of distorted face and edge-sharing MgCa6Ag6 cuboctahedra. All Mg–Ag bond lengths are 2.87 Å. Ag is bonded in a 12-coordinate geometry to six equivalent Ca, two equivalent Mg, and four equivalent Ag atoms. There are two shorter (2.97 Å) and two longer (3.05 Å) Ag–Ag bond lengths.