Materials Data on Na2TiCl4 by Materials Project

Na2TiCl4 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six Cl1- atoms. There are a spread of Na–Cl bond distances ranging from 2.79–3.02 Å. Ti2+ is bonded to six Cl1- atoms to form edge-sharing TiCl6 octahedra. There are two shorter (2.55 Å) and four longer (2.57 Å) Ti–Cl bond lengths. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na1+ and two equivalent Ti2+ atoms. In the second Cl1- site, Cl1- is bonded to four equivalent Na1+ and one Ti2+ atom to form a mixture of distorted edge and corner-sharing ClNa4Ti trigonal bipyramids.