Materials Data on NaCdF3 by Materials Project

Abstract

NaCdF3 is Ilmenite-like structured and crystallizes in the trigonal R3c space group. The structure is three-dimensional. Na1+ is bonded to six equivalent F1- atoms to form distorted NaF6 octahedra that share corners with three equivalent CdF6 octahedra, corners with six equivalent NaF6 octahedra, edges with three equivalent CdF6 octahedra, and a faceface with one CdF6 octahedra. The corner-sharing octahedra tilt angles range from 53–63°. There are three shorter (2.30 Å) and three longer (2.43 Å) Na–F bond lengths. Cd2+ is bonded to six equivalent F1- atoms to form CdF6 octahedra that share corners with three equivalent NaF6 octahedra, corners with six equivalent CdF6 octahedra, edges with three equivalent NaF6 octahedra, and a faceface with one NaF6 octahedra. The corner-sharing octahedra tilt angles range from 43–63°. There are three shorter (2.24 Å) and three longer (2.32 Å) Cd–F bond lengths. F1- is bonded in a distorted see-saw-like geometry to two equivalent Na1+ and two equivalent Cd2+ atoms.