Materials Data on Ti2H2CSe4Cl16O5 by Materials Project

Abstract

Ti2Se4O5Cl14CH2Cl2 is alpha iridium vanadium structured and crystallizes in the monoclinic P2/c space group. The structure is zero-dimensional and consists of two dichloromethane molecules and two Ti2Se4O5Cl14 clusters. In each Ti2Se4O5Cl14 cluster, Ti4+ is bonded to three O2- and three Cl1- atoms to form distorted corner-sharing TiCl3O3 octahedra. The corner-sharing octahedral tilt angles are 18°. There are a spread of Ti–O bond distances ranging from 1.81–2.15 Å. There are a spread of Ti–Cl bond distances ranging from 2.26–2.45 Å. There are two inequivalent Se3+ sites. In the first Se3+ site, Se3+ is bonded in a 1-coordinate geometry to one O2- and two Cl1- atoms. The Se–O bond length is 1.68 Å. There are one shorter (2.20 Å) and one longer (2.21 Å) Se–Cl bond lengths. In the second Se3+ site, Se3+ is bonded in a 1-coordinate geometry to one O2- and two Cl1- atoms. The Se–O bond length is 1.68 Å. Both Se–Cl bond lengths are 2.21 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent Ti4+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Ti4+ and one Se3+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Ti4+ and one Se3+ atom. There are seven inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Se3+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Se3+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Se3+ atom. In the fourth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Ti4+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ti4+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ti4+ atom. In the seventh Cl1- site, Cl1- is bonded in a single-bond geometry to one Se3+ atom.