Materials Data on Hg3(SI)2 by Materials Project
Hg3S2I2 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. there are three inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a 4-coordinate geometry to two equivalent S2- and two equivalent I1- atoms. Both Hg–S bond lengths are 2.48 Å. Both Hg–I bond lengths are 3.18 Å. In the second Hg2+ site, Hg2+ is bonded in a 6-coordinate geometry to two equivalent S2- and four I1- atoms. Both Hg–S bond lengths are 2.45 Å. There are a spread of Hg–I bond distances ranging from 3.19–3.78 Å. In the third Hg2+ site, Hg2+ is bonded in a 5-coordinate geometry to two equivalent S2- and three I1- atoms. Both Hg–S bond lengths are 2.47 Å. There are a spread of Hg–I bond distances ranging from 3.08–3.69 Å. S2- is bonded in a distorted trigonal non-coplanar geometry to three Hg2+ atoms. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a 3-coordinate geometry to four Hg2+ atoms. In the second I1- site, I1- is bonded in a 2-coordinate geometry to four equivalent Hg2+ atoms. In the third I1- site, I1- is bonded in a 6-coordinate geometry to six Hg2+ atoms.