Materials Data on Ba5As3SO12 by Materials Project
Ba5As3SO12 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.76–3.09 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to two equivalent S1- and six O2- atoms. Both Ba–S bond lengths are 3.35 Å. There are a spread of Ba–O bond distances ranging from 2.63–3.21 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with two equivalent SBa6O6 cuboctahedra. There is three shorter (1.73 Å) and one longer (1.74 Å) As–O bond length. S1- is bonded to six equivalent Ba2+ and six equivalent O2- atoms to form distorted SBa6O6 cuboctahedra that share corners with six equivalent AsO4 tetrahedra and faces with two equivalent SBa6O6 cuboctahedra. All S–O bond lengths are 3.54 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Ba2+ and one As5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Ba2+, one As5+, and one S1- atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Ba2+ and one As5+ atom.