Materials Data on Ca4ZnAg3 by Materials Project

Abstract

Ca4Ag3Zn crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are four inequivalent Ca sites. In the first Ca site, Ca is bonded in a 7-coordinate geometry to six Ag and one Zn atom. There are four shorter (3.20 Å) and two longer (3.22 Å) Ca–Ag bond lengths. The Ca–Zn bond length is 3.26 Å. In the second Ca site, Ca is bonded in a 7-coordinate geometry to five Ag and two equivalent Zn atoms. There are four shorter (3.21 Å) and one longer (3.24 Å) Ca–Ag bond lengths. Both Ca–Zn bond lengths are 3.17 Å. In the third Ca site, Ca is bonded in a 7-coordinate geometry to three Ag and four equivalent Zn atoms. There are two shorter (3.16 Å) and one longer (3.24 Å) Ca–Ag bond lengths. All Ca–Zn bond lengths are 3.20 Å. In the fourth Ca site, Ca is bonded in a 7-coordinate geometry to seven Ag atoms. There are a spread of Ca–Ag bond distances ranging from 3.20–3.28 Å. There are three inequivalent Ag sites. In the first Ag site, Ag is bonded in a 9-coordinate geometry to seven Ca and two equivalent Ag atoms. Both Ag–Ag bond lengths are 2.89 Å. In the second Ag site, Ag is bonded in a 9-coordinate geometry to seven Ca and two equivalent Ag atoms. In the third Ag site, Ag is bonded in a 9-coordinate geometry to seven Ca and two equivalent Zn atoms. Both Ag–Zn bond lengths are 2.83 Å. Zn is bonded in a 9-coordinate geometry to seven Ca and two equivalent Ag atoms.