Materials Data on Na3GdCl6 by Materials Project

Abstract

Na3GdCl6 is Ilmenite-like structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six equivalent Cl1- atoms. There are three shorter (2.77 Å) and three longer (3.04 Å) Na–Cl bond lengths. In the second Na1+ site, Na1+ is bonded to six equivalent Cl1- atoms to form NaCl6 octahedra that share corners with six equivalent GdCl6 octahedra. The corner-sharing octahedral tilt angles are 41°. All Na–Cl bond lengths are 2.85 Å. Gd3+ is bonded to six equivalent Cl1- atoms to form GdCl6 octahedra that share corners with six equivalent NaCl6 octahedra. The corner-sharing octahedral tilt angles are 41°. All Gd–Cl bond lengths are 2.69 Å. Cl1- is bonded in a rectangular see-saw-like geometry to three Na1+ and one Gd3+ atom.