Materials Data on Na3Cd2IrO6 by Materials Project

Abstract

Na3IrCd2O6 is Caswellsilverite-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with two equivalent IrO6 octahedra, corners with four equivalent CdO6 octahedra, edges with two equivalent IrO6 octahedra, edges with four equivalent CdO6 octahedra, and edges with six equivalent NaO6 octahedra. The corner-sharing octahedra tilt angles range from 2–16°. There are four shorter (2.37 Å) and two longer (2.73 Å) Na–O bond lengths. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with two equivalent IrO6 octahedra, corners with four equivalent CdO6 octahedra, edges with two equivalent IrO6 octahedra, edges with four equivalent CdO6 octahedra, and edges with six NaO6 octahedra. The corner-sharing octahedra tilt angles range from 0–18°. There are four shorter (2.38 Å) and two longer (2.68 Å) Na–O bond lengths. Ir5+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with six NaO6 octahedra, edges with six NaO6 octahedra, and edges with six equivalent CdO6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are two shorter (2.01 Å) and four longer (2.02 Å) Ir–O bond lengths. Cd2+ is bonded to six O2- atoms to form CdO6 octahedra that share corners with six NaO6 octahedra, edges with three equivalent IrO6 octahedra, edges with three equivalent CdO6 octahedra, and edges with six NaO6 octahedra. The corner-sharing octahedra tilt angles range from 15–18°. There are four shorter (2.35 Å) and two longer (2.39 Å) Cd–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three Na1+, one Ir5+, and two equivalent Cd2+ atoms to form a mixture of distorted corner and edge-sharing ONa3Cd2Ir octahedra. The corner-sharing octahedra tilt angles range from 0–11°. In the second O2- site, O2- is bonded to three Na1+, one Ir5+, and two equivalent Cd2+ atoms to form a mixture of distorted corner and edge-sharing ONa3Cd2Ir octahedra. The corner-sharing octahedra tilt angles range from 0–11°.