Materials Data on Ba2HgS5 by Materials Project

Ba2HgS5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine S+1.20- atoms. There are a spread of Ba–S bond distances ranging from 3.20–3.52 Å. Hg2+ is bonded in a distorted linear geometry to four S+1.20- atoms. There are a spread of Hg–S bond distances ranging from 2.37–3.30 Å. There are four inequivalent S+1.20- sites. In the first S+1.20- site, S+1.20- is bonded in a 2-coordinate geometry to four equivalent Ba2+ and two equivalent S+1.20- atoms. Both S–S bond lengths are 2.09 Å. In the second S+1.20- site, S+1.20- is bonded to four equivalent Ba2+ and one Hg2+ atom to form distorted corner-sharing SBa4Hg trigonal bipyramids. In the third S+1.20- site, S+1.20- is bonded in a 5-coordinate geometry to four equivalent Ba2+ and one Hg2+ atom. In the fourth S+1.20- site, S+1.20- is bonded in a 5-coordinate geometry to three equivalent Ba2+, one Hg2+, and one S+1.20- atom.