Materials Data on Na2Ti3Cl8 by Materials Project

Abstract

Na2Ti3Cl8 is beta indium sulfide-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Na1+ is bonded to six equivalent Cl1- atoms to form distorted NaCl6 pentagonal pyramids that share corners with six equivalent TiCl6 octahedra, edges with three equivalent TiCl6 octahedra, and edges with three equivalent NaCl6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 49°. There are three shorter (2.79 Å) and three longer (2.87 Å) Na–Cl bond lengths. Ti2+ is bonded to six Cl1- atoms to form TiCl6 octahedra that share corners with four equivalent NaCl6 pentagonal pyramids, edges with four equivalent TiCl6 octahedra, and edges with two equivalent NaCl6 pentagonal pyramids. There are four shorter (2.53 Å) and two longer (2.56 Å) Ti–Cl bond lengths. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to two equivalent Na1+ and two equivalent Ti2+ atoms to form a mixture of distorted corner and edge-sharing ClNa2Ti2 trigonal pyramids. In the second Cl1- site, Cl1- is bonded in a distorted T-shaped geometry to three equivalent Ti2+ atoms.