Materials Data on Ca2CuAg by Materials Project

Abstract

Ca2AgCu crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a 7-coordinate geometry to three equivalent Ag and four equivalent Cu atoms. There are two shorter (3.11 Å) and one longer (3.25 Å) Ca–Ag bond lengths. All Ca–Cu bond lengths are 3.16 Å. In the second Ca site, Ca is bonded in a 7-coordinate geometry to four equivalent Ag and three equivalent Cu atoms. All Ca–Ag bond lengths are 3.17 Å. There are two shorter (3.12 Å) and one longer (3.24 Å) Ca–Cu bond lengths. Ag is bonded in a 9-coordinate geometry to seven Ca and two equivalent Cu atoms. Both Ag–Cu bond lengths are 2.74 Å. Cu is bonded in a 9-coordinate geometry to seven Ca and two equivalent Ag atoms.