Materials Data on CaAgO2 by Materials Project

Abstract

CaAgO2 is Caswellsilverite-like structured and crystallizes in the orthorhombic Cmmm 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 AgO6 octahedra. The corner-sharing octahedral tilt angles are 13°. There are four shorter (2.40 Å) and two longer (2.43 Å) Ca–O bond lengths. There are two inequivalent Ag2+ sites. In the first Ag2+ site, Ag2+ is bonded to six O2- atoms to form AgO6 octahedra that share corners with six equivalent AgO6 octahedra, edges with four AgO6 octahedra, and edges with eight equivalent CaO6 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. There are four shorter (2.19 Å) and two longer (2.67 Å) Ag–O bond lengths. In the second Ag2+ site, Ag2+ is bonded to six O2- atoms to form AgO6 octahedra that share corners with six equivalent AgO6 octahedra, edges with four AgO6 octahedra, and edges with eight equivalent CaO6 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. There are two shorter (2.15 Å) and four longer (2.59 Å) Ag–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Ca2+ and two Ag2+ atoms to form a mixture of distorted edge and corner-sharing OCa4Ag2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded to two equivalent Ca2+ and four Ag2+ atoms to form distorted OCa2Ag4 octahedra that share corners with six equivalent OCa2Ag4 octahedra and edges with twelve OCa4Ag2 octahedra. The corner-sharing octahedral tilt angles are 0°.