Materials Data on Na3MoCl6 by Materials Project

Abstract

Na3MoCl6 is Ilmenite-like structured and crystallizes in the trigonal P-31c space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six equivalent Cl1- atoms to form distorted NaCl6 pentagonal pyramids that share corners with three equivalent MoCl6 octahedra, corners with six equivalent NaCl6 octahedra, edges with three equivalent NaCl6 pentagonal pyramids, and a faceface with one MoCl6 octahedra. The corner-sharing octahedra tilt angles range from 41–64°. There are three shorter (2.80 Å) and three longer (2.92 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 twelve equivalent NaCl6 pentagonal pyramids and edges with three equivalent MoCl6 octahedra. All Na–Cl bond lengths are 2.83 Å. Mo3+ is bonded to six equivalent Cl1- atoms to form MoCl6 octahedra that share corners with six equivalent NaCl6 pentagonal pyramids, edges with three equivalent NaCl6 octahedra, and faces with two equivalent NaCl6 pentagonal pyramids. All Mo–Cl bond lengths are 2.48 Å. Cl1- is bonded in a distorted see-saw-like geometry to three Na1+ and one Mo3+ atom.