Materials Data on CdNiO2 by Materials Project

Abstract

NiCdO2 is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six equivalent NiO6 octahedra, edges with four equivalent NiO6 octahedra, and edges with eight equivalent CdO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ni–O bond lengths are 2.28 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 NiO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Cd–O bond lengths are 2.28 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ni2+ and four equivalent Cd2+ atoms to form a mixture of corner and edge-sharing OCd4Ni2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded to four equivalent Ni2+ and two equivalent Cd2+ atoms to form OCd2Ni4 octahedra that share corners with six equivalent OCd2Ni4 octahedra and edges with twelve OCd4Ni2 octahedra. The corner-sharing octahedral tilt angles are 0°.