Materials Data on CaAgSb by Materials Project

Abstract

CaAgSb crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ca2+ is bonded to five equivalent Sb3- atoms to form distorted CaSb5 square pyramids that share corners with eight equivalent CaSb5 square pyramids, corners with eight equivalent AgSb4 tetrahedra, edges with six equivalent CaSb5 square pyramids, and edges with six equivalent AgSb4 tetrahedra. There are a spread of Ca–Sb bond distances ranging from 3.20–3.31 Å. Ag1+ is bonded to four equivalent Sb3- atoms to form AgSb4 tetrahedra that share corners with eight equivalent CaSb5 square pyramids, corners with eight equivalent AgSb4 tetrahedra, edges with six equivalent CaSb5 square pyramids, and edges with two equivalent AgSb4 tetrahedra. There are three shorter (2.88 Å) and one longer (3.01 Å) Ag–Sb bond lengths. Sb3- is bonded in a 9-coordinate geometry to five equivalent Ca2+ and four equivalent Ag1+ atoms.