DOI: 10.17188/1753978
title: Materials Data on Ti2HCSe4Cl16O5 by Materials Project

description: Ti2Se4O5Cl14CHCl2 is alpha iridium vanadium structured and crystallizes in the monoclinic Pc space group. The structure is zero-dimensional and consists of two dichloromethane molecules and two Ti2Se4O5Cl14 clusters. In each Ti2Se4O5Cl14 cluster, there are two inequivalent Ti+3.50+ sites. In the first Ti+3.50+ site, Ti+3.50+ is bonded to three O2- and three Cl1- atoms to form distorted corner-sharing TiCl3O3 octahedra. The corner-sharing octahedral tilt angles are 17°. There is one shorter (1.82 Å) and two longer (2.14 Å) Ti–O bond length. There are a spread of Ti–Cl bond distances ranging from 2.26–2.45 Å. In the second Ti+3.50+ site, Ti+3.50+ is bonded to three O2- and three Cl1- atoms to form distorted corner-sharing TiCl3O3 octahedra. The corner-sharing octahedral tilt angles are 17°. There are a spread of Ti–O bond distances ranging from 1.81–2.16 Å. There are a spread of Ti–Cl bond distances ranging from 2.26–2.45 Å. There are four inequivalent Se+3.50+ sites. In the first Se+3.50+ site, Se+3.50+ 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. In the second Se+3.50+ site, Se+3.50+ 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. In the third Se+3.50+ site, Se+3.50+ 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 (2.22 Å) Se–Cl bond lengths. In the fourth Se+3.50+ site, Se+3.50+ 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 (2.22 Å) Se–Cl bond lengths. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Ti+3.50+ and one Se+3.50+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Ti+3.50+ and one Se+3.50+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Ti+3.50+ and one Se+3.50+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ti+3.50+ and one Se+3.50+ atom. In the fifth O2- site, O2- is bonded in a linear geometry to two Ti+3.50+ atoms. There are fourteen inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Se+3.50+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Se+3.50+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Ti+3.50+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ti+3.50+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ti+3.50+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ti+3.50+ atom. In the seventh Cl1- site, Cl1- is bonded in a single-bond geometry to one Se+3.50+ atom. In the eighth Cl1- site, Cl1- is bonded in a single-bond geometry to one Se+3.50+ atom. In the ninth Cl1- site, Cl1- is bonded in a single-bond geometry to one Se+3.50+ atom. In the tenth Cl1- site, Cl1- is bonded in a single-bond geometry to one Se+3.50+ atom. In the eleventh Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Ti+3.50+ atom. In the twelfth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Ti+3.50+ atom. In the thirteenth Cl1- site, Cl1- is bonded in a single-bond geometry to one Se+3.50+ atom. In the fourteenth Cl1- site, Cl1- is bonded in a single-bond geometry to one Se+3.50+ atom.