Materials Data on Ba6Ti5S15O by Materials Project
Ba6Ti5S15O crystallizes in the orthorhombic C222_1 space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to nine S2- and one O2- atom. There are a spread of Ba–S bond distances ranging from 3.17–3.44 Å. The Ba–O bond length is 3.44 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Ba–S bond distances ranging from 3.18–3.49 Å. In the third Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten S2- atoms. There are a spread of Ba–S bond distances ranging from 3.26–3.77 Å. There are three inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six S2- atoms to form face-sharing TiS6 octahedra. There are a spread of Ti–S bond distances ranging from 2.29–2.66 Å. In the second Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to five S2- and one O2- atom. There are a spread of Ti–S bond distances ranging from 2.28–2.73 Å. The Ti–O bond length is 1.86 Å. In the third Ti4+ site, Ti4+ is bonded to six S2- atoms to form face-sharing TiS6 octahedra. There are a spread of Ti–S bond distances ranging from 2.33–2.58 Å. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to four Ba2+ and two Ti4+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to three equivalent Ba2+ and two Ti4+ atoms. In the third S2- site, S2- is bonded in a 1-coordinate geometry to four Ba2+ and two Ti4+ atoms. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to three Ba2+ and two Ti4+ atoms. In the fifth S2- site, S2- is bonded in a 1-coordinate geometry to four Ba2+ and one Ti4+ atom. In the sixth S2- site, S2- is bonded in a 6-coordinate geometry to four Ba2+ and two Ti4+ atoms. In the seventh S2- site, S2- is bonded in a 6-coordinate geometry to four Ba2+ and two Ti4+ atoms. In the eighth S2- site, S2- is bonded in a 6-coordinate geometry to four Ba2+ and two equivalent Ti4+ atoms. O2- is bonded in a linear geometry to two equivalent Ba2+ and two equivalent Ti4+ atoms.