Materials Data on TlInHgS3 by Materials Project

Abstract

HgTlInS3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded to six S2- atoms to form distorted HgS6 octahedra that share corners with four equivalent InS6 octahedra, edges with two equivalent HgS6 octahedra, and edges with six equivalent InS6 octahedra. The corner-sharing octahedra tilt angles range from 10–12°. There are a spread of Hg–S bond distances ranging from 2.40–3.30 Å. In the second Hg2+ site, Hg2+ is bonded in a distorted linear geometry to six S2- atoms. There are a spread of Hg–S bond distances ranging from 2.39–3.47 Å. Tl1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Tl–S bond distances ranging from 3.07–3.47 Å. In3+ is bonded to six S2- atoms to form InS6 octahedra that share corners with two equivalent HgS6 octahedra, edges with three equivalent HgS6 octahedra, and edges with four equivalent InS6 octahedra. The corner-sharing octahedra tilt angles range from 10–12°. There are a spread of In–S bond distances ranging from 2.62–2.76 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to two equivalent Hg2+, three equivalent Tl1+, and one In3+ atom. In the second S2- site, S2- is bonded in a 6-coordinate geometry to two Hg2+, two equivalent Tl1+, and two equivalent In3+ atoms. In the third S2- site, S2- is bonded to two equivalent Hg2+, one Tl1+, and three equivalent In3+ atoms to form a mixture of distorted edge and corner-sharing STlIn3Hg2 octahedra. The corner-sharing octahedral tilt angles are 1°.