Materials Data on K3TiCl6 by Materials Project

Abstract

K3TiCl6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to six Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.03–3.33 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.08–3.59 Å. In the third K1+ site, K1+ is bonded in a 5-coordinate geometry to five Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.07–3.75 Å. There are two inequivalent Ti3+ sites. In the first Ti3+ site, Ti3+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of Ti–Cl bond distances ranging from 2.31–2.50 Å. In the second Ti3+ site, Ti3+ is bonded in a square co-planar geometry to four Cl1- atoms. There are two shorter (2.30 Å) and two longer (2.34 Å) Ti–Cl bond lengths. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two K1+ and one Ti3+ atom. In the second Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four K1+ and one Ti3+ atom. In the third Cl1- site, Cl1- is bonded in a distorted trigonal planar geometry to two K1+ and one Ti3+ atom. In the fourth Cl1- site, Cl1- is bonded to four K1+ atoms to form distorted corner-sharing ClK4 tetrahedra. In the fifth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent K1+ and one Ti3+ atom. In the sixth Cl1- site, Cl1- is bonded to three K1+ and one Ti3+ atom to form distorted corner-sharing ClK3Ti tetrahedra.