Materials Data on Ti6CCl14 by Materials Project

Abstract

Ti6CCl14 crystallizes in the orthorhombic Cmce space group. The structure is two-dimensional and consists of two Ti6CCl14 sheets oriented in the (1, 0, 0) direction. there are two inequivalent Ti3+ sites. In the first Ti3+ site, Ti3+ is bonded to one C4- and four Cl1- atoms to form TiCCl4 square pyramids that share a cornercorner with one TiCCl4 square pyramid and edges with four equivalent TiCCl5 octahedra. The Ti–C bond length is 2.05 Å. All Ti–Cl bond lengths are 2.37 Å. In the second Ti3+ site, Ti3+ is bonded to one C4- and five Cl1- atoms to form TiCCl5 octahedra that share corners with two equivalent TiCCl5 octahedra, edges with two equivalent TiCCl5 octahedra, and edges with two equivalent TiCCl4 square pyramids. The corner-sharing octahedra tilt angles range from 0–45°. The Ti–C bond length is 2.16 Å. There are a spread of Ti–Cl bond distances ranging from 2.37–2.58 Å. C4- is bonded in an octahedral geometry to six Ti3+ atoms. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two Ti3+ atoms. In the second Cl1- site, Cl1- is bonded in an L-shaped geometry to two equivalent Ti3+ atoms. In the third Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two equivalent Ti3+ atoms. In the fourth Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two Ti3+ atoms. In the fifth Cl1- site, Cl1- is bonded in a distorted bent 150 degrees geometry to two equivalent Ti3+ atoms.