Materials Data on Na3TiCl6 by Materials Project

Abstract

Na3TiCl6 is Ilmenite-like structured and crystallizes in the monoclinic P2_1/c 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 Cl1- atoms. There are a spread of Na–Cl bond distances ranging from 2.83–3.17 Å. In the second Na1+ site, Na1+ is bonded to six Cl1- atoms to form NaCl6 octahedra that share corners with six equivalent TiCl6 octahedra. The corner-sharing octahedra tilt angles range from 39–42°. There are two shorter (2.75 Å) and four longer (2.84 Å) Na–Cl bond lengths. Ti3+ is bonded to six Cl1- atoms to form TiCl6 octahedra that share corners with six equivalent NaCl6 octahedra. The corner-sharing octahedra tilt angles range from 39–42°. There are a spread of Ti–Cl bond distances ranging from 2.42–2.47 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to three Na1+ and one Ti3+ atom to form distorted corner-sharing ClNa3Ti trigonal pyramids. In the second Cl1- site, Cl1- is bonded in a 4-coordinate geometry to three Na1+ and one Ti3+ atom. In the third Cl1- site, Cl1- is bonded in a 4-coordinate geometry to three Na1+ and one Ti3+ atom.