Materials Data on Ba2ThS6 by Materials Project

Ba2ThS6 crystallizes in the tetragonal P4_2/nmc space group. The structure is three-dimensional. Ba2+ is bonded in a 10-coordinate geometry to ten S+1.33- atoms. There are a spread of Ba–S bond distances ranging from 3.30–3.83 Å. Th4+ is bonded in a 8-coordinate geometry to eight S+1.33- atoms. There are four shorter (2.81 Å) and four longer (2.91 Å) Th–S bond lengths. There are two inequivalent S+1.33- sites. In the first S+1.33- site, S+1.33- is bonded in a 5-coordinate geometry to three equivalent Ba2+, one Th4+, and one S+1.33- atom. The S–S bond length is 2.09 Å. In the second S+1.33- site, S+1.33- is bonded in a 4-coordinate geometry to four equivalent Ba2+ and two equivalent Th4+ atoms.