Materials Data on BaSnHgS4 by Materials Project

BaHgSnS4 crystallizes in the orthorhombic Pnn2 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ba–S bond distances ranging from 3.28–3.40 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ba–S bond distances ranging from 3.27–3.38 Å. Hg2+ is bonded in a rectangular see-saw-like geometry to four S2- atoms. There are a spread of Hg–S bond distances ranging from 2.47–2.81 Å. Sn4+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Sn–S bond distances ranging from 2.38–2.46 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two Ba2+, one Hg2+, and one Sn4+ atom. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two Ba2+, one Hg2+, and one Sn4+ atom. In the third S2- site, S2- is bonded to two Ba2+, one Hg2+, and one Sn4+ atom to form a mixture of distorted edge and corner-sharing SBa2SnHg tetrahedra. In the fourth S2- site, S2- is bonded to two Ba2+, one Hg2+, and one Sn4+ atom to form a mixture of distorted edge and corner-sharing SBa2SnHg trigonal pyramids.