Materials Data on Rb2Sn2Hg3S8 by Materials Project

Abstract

Rb2Hg3Sn2S8 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Rb1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Rb–S bond distances ranging from 3.36–3.88 Å. There are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded to four S2- atoms to form HgS4 trigonal pyramids that share corners with four equivalent SnS4 tetrahedra and corners with two equivalent HgS4 trigonal pyramids. There are a spread of Hg–S bond distances ranging from 2.48–2.88 Å. In the second Hg2+ site, Hg2+ is bonded in a distorted linear geometry to four S2- atoms. There are two shorter (2.38 Å) and two longer (3.44 Å) Hg–S bond lengths. Sn4+ is bonded to four S2- atoms to form SnS4 tetrahedra that share corners with four equivalent HgS4 trigonal pyramids. There are a spread of Sn–S bond distances ranging from 2.39–2.47 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to two equivalent Rb1+, one Hg2+, and one Sn4+ atom. In the second S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Rb1+, one Hg2+, and one Sn4+ atom. In the third S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Rb1+, two Hg2+, and one Sn4+ atom. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to one Rb1+, two equivalent Hg2+, and one Sn4+ atom.