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 8-coordinate geometry to eight Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.15–3.55 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.05–3.61 Å. In the third K1+ site, K1+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.25–3.78 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 2.43–2.45 Å. In the second Ti3+ site, Ti3+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of Ti–Cl bond distances ranging from 2.41–2.50 Å. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four 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 1-coordinate geometry to four K1+ and one Ti3+ atom. In the fourth Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four K1+ and one Ti3+ atom. In the fifth Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four K1+ and one Ti3+ atom. In the sixth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to five K1+ and one Ti3+ atom.