Materials Data on CaCdO2 by Materials Project

Abstract

CaCdO2 is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm 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 CdO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ca–O bond lengths are 2.40 Å. Cd2+ is bonded to six O2- atoms to form CdO6 octahedra that share corners with six equivalent CdO6 octahedra, edges with four equivalent CdO6 octahedra, and edges with eight equivalent CaO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Cd–O bond lengths are 2.40 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ca2+ and four equivalent Cd2+ atoms to form a mixture of edge and corner-sharing OCa2Cd4 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded to four equivalent Ca2+ and two equivalent Cd2+ atoms to form OCa4Cd2 octahedra that share corners with six equivalent OCa4Cd2 octahedra and edges with twelve OCa2Cd4 octahedra. The corner-sharing octahedral tilt angles are 0°.