Materials Data on CaAgO2 by Materials Project

Abstract

CaAgO2 crystallizes in the orthorhombic Cmme space group. The structure is three-dimensional. Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six equivalent CaO6 octahedra, edges with four equivalent CaO6 octahedra, and edges with eight equivalent AgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–23°. There are two shorter (2.35 Å) and four longer (2.45 Å) Ca–O bond lengths. Ag2+ is bonded to six O2- atoms to form AgO6 octahedra that share corners with six equivalent AgO6 octahedra, edges with four equivalent AgO6 octahedra, and edges with eight equivalent CaO6 octahedra. The corner-sharing octahedra tilt angles range from 0–16°. There are a spread of Ag–O bond distances ranging from 2.15–2.80 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ca2+ and four equivalent Ag2+ atoms. In the second O2- site, O2- is bonded to four equivalent Ca2+ and two equivalent Ag2+ atoms to form a mixture of edge and corner-sharing OCa4Ag2 octahedra. The corner-sharing octahedral tilt angles are 0°.