Materials Data on Ti4S8Br6O by Materials Project
Ti4S8O(Br)6 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of twenty-four hydrobromic acid molecules and four Ti4S8O clusters. In each Ti4S8O cluster, there are four inequivalent Ti3+ sites. In the first Ti3+ site, Ti3+ is bonded in a distorted single-bond geometry to four S2- and one O2- atom. There are a spread of Ti–S bond distances ranging from 2.42–2.53 Å. The Ti–O bond length is 2.04 Å. In the second Ti3+ site, Ti3+ is bonded in a distorted single-bond geometry to four S2- and one O2- atom. There are a spread of Ti–S bond distances ranging from 2.41–2.53 Å. The Ti–O bond length is 2.05 Å. In the third Ti3+ site, Ti3+ is bonded in a distorted single-bond geometry to four S2- and one O2- atom. There are two shorter (2.41 Å) and two longer (2.52 Å) Ti–S bond lengths. The Ti–O bond length is 2.03 Å. In the fourth Ti3+ site, Ti3+ is bonded in a distorted single-bond geometry to four S2- and one O2- atom. There are a spread of Ti–S bond distances ranging from 2.41–2.52 Å. The Ti–O bond length is 2.04 Å. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to two Ti3+ and one S2- atom. The S–S bond length is 2.05 Å. In the second S2- site, S2- is bonded in a 2-coordinate geometry to two Ti3+ and one S2- atom. The S–S bond length is 2.05 Å. In the third S2- site, S2- is bonded in a 2-coordinate geometry to two Ti3+ and one S2- atom. In the fourth S2- site, S2- is bonded in a 2-coordinate geometry to two Ti3+ and one S2- atom. The S–S bond length is 2.05 Å. In the fifth S2- site, S2- is bonded in a 2-coordinate geometry to two Ti3+ and one S2- atom. In the sixth S2- site, S2- is bonded in a 2-coordinate geometry to two Ti3+ and one S2- atom. In the seventh S2- site, S2- is bonded in a 2-coordinate geometry to two Ti3+ and one S2- atom. The S–S bond length is 2.05 Å. In the eighth S2- site, S2- is bonded in a 2-coordinate geometry to two Ti3+ and one S2- atom. O2- is bonded in a distorted tetrahedral geometry to four Ti3+ atoms.