Materials Data on Ti2H2CSe4Cl16O5 by Materials Project

Abstract

Ti2OCl6CO2(HSeOCl2)2(SeCl)2(Cl2)2 crystallizes in the monoclinic P2/c space group. The structure is zero-dimensional and consists of two carbon dioxide molecules, four chlorine molecules, four chloroselenurane molecules, two HSeOCl2 clusters, and two Ti2OCl6 clusters. In each HSeOCl2 cluster, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. Se3+ is bonded in a distorted L-shaped geometry to one O2- and one Cl1- atom. The Se–O bond length is 1.81 Å. The Se–Cl bond length is 2.39 Å. O2- is bonded in a distorted water-like geometry to one H1+ and one Se3+ atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted linear geometry to two Cl1- atoms. There are one shorter (2.08 Å) and one longer (2.92 Å) Cl–Cl bond lengths. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Se3+ and one Cl1- atom. In each Ti2OCl6 cluster, Ti4+ is bonded to one O2- and three Cl1- atoms to form corner-sharing TiCl3O tetrahedra. The Ti–O bond length is 1.79 Å. There are two shorter (2.19 Å) and one longer (2.21 Å) Ti–Cl bond lengths. O2- is bonded in a linear geometry to two equivalent Ti4+ atoms. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Ti4+ atom. 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.