Materials Data on Na2Hg3S4 by Materials Project

Abstract

Na2Hg3S4 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Na1+ is bonded to five S2- atoms to form distorted NaS5 trigonal bipyramids that share corners with six equivalent NaS5 trigonal bipyramids, corners with five equivalent HgS4 trigonal pyramids, an edgeedge with one NaS5 trigonal bipyramid, and edges with two equivalent HgS4 trigonal pyramids. There are a spread of Na–S bond distances ranging from 2.92–3.04 Å. There are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded to four S2- atoms to form distorted HgS4 trigonal pyramids that share corners with five equivalent NaS5 trigonal bipyramids, corners with six equivalent HgS4 trigonal pyramids, and edges with two equivalent NaS5 trigonal bipyramids. There are a spread of Hg–S bond distances ranging from 2.46–3.28 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 (3.42 Å) Hg–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to three equivalent Na1+ and two Hg2+ atoms. In the second S2- site, S2- is bonded in a 6-coordinate geometry to two equivalent Na1+ and four Hg2+ atoms.