Materials Data on Ti4S8Cl6O by Materials Project

Abstract

Ti4S8OCl6 is gamma plutonium structured and crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of four Ti4S8OCl6 clusters. there are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded in a 7-coordinate geometry to four S1-, one O2-, and two Cl1- atoms. There are two shorter (2.41 Å) and two longer (2.54 Å) Ti–S bond lengths. The Ti–O bond length is 2.02 Å. There are one shorter (2.23 Å) and one longer (2.56 Å) Ti–Cl bond lengths. In the second Ti4+ site, Ti4+ is bonded in a 7-coordinate geometry to four S1-, one O2-, and two Cl1- atoms. There are two shorter (2.42 Å) and two longer (2.54 Å) Ti–S bond lengths. The Ti–O bond length is 2.03 Å. There are one shorter (2.22 Å) and one longer (2.55 Å) Ti–Cl bond lengths. There are four inequivalent S1- sites. In the first S1- site, S1- is bonded in a 2-coordinate geometry to two equivalent Ti4+ atoms. In the second S1- site, S1- is bonded in a 2-coordinate geometry to two Ti4+ and one S1- atom. The S–S bond length is 2.05 Å. In the third S1- site, S1- is bonded in a 2-coordinate geometry to two Ti4+ and one S1- atom. In the fourth S1- site, S1- is bonded in a 2-coordinate geometry to two equivalent Ti4+ atoms. O2- is bonded in a distorted tetrahedral geometry to four Ti4+ atoms. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in an L-shaped geometry to two Ti4+ atoms. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Ti4+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Ti4+ atom.