Materials Data on Hg6S4IBr3 by Materials Project

Abstract

Hg6S4IBr3 crystallizes in the orthorhombic P2_12_12 space group. The structure is three-dimensional. there are three inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded to two S2- and four Br1- atoms to form distorted HgS2Br4 octahedra that share corners with eight HgS2Br4 octahedra, corners with two equivalent HgS2IBr2 trigonal bipyramids, edges with four HgS2Br4 octahedra, edges with two equivalent HgS2IBr2 trigonal bipyramids, and faces with two equivalent HgS2Br4 octahedra. The corner-sharing octahedra tilt angles range from 0–65°. There are one shorter (2.37 Å) and one longer (2.48 Å) Hg–S bond lengths. There are a spread of Hg–Br bond distances ranging from 3.30–3.47 Å. In the second Hg2+ site, Hg2+ is bonded to two S2- and four Br1- atoms to form distorted HgS2Br4 octahedra that share corners with eight HgS2Br4 octahedra, corners with two equivalent HgS2IBr2 trigonal bipyramids, edges with four HgS2Br4 octahedra, edges with two equivalent HgS2IBr2 trigonal bipyramids, and faces with two equivalent HgS2Br4 octahedra. The corner-sharing octahedra tilt angles range from 0–65°. There are one shorter (2.37 Å) and one longer (2.48 Å) Hg–S bond lengths. There are a spread of Hg–Br bond distances ranging from 3.34–3.52 Å. In the third Hg2+ site, Hg2+ is bonded to two equivalent S2-, one I1-, and two equivalent Br1- atoms to form distorted HgS2IBr2 trigonal bipyramids that share corners with four HgS2Br4 octahedra, corners with five equivalent HgS2IBr2 trigonal bipyramids, and edges with four HgS2Br4 octahedra. The corner-sharing octahedra tilt angles range from 69–82°. Both Hg–S bond lengths are 2.61 Å. The Hg–I bond length is 2.85 Å. There are one shorter (3.06 Å) and one longer (3.52 Å) Hg–Br bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in an L-shaped geometry to two Hg2+ atoms. In the second S2- site, S2- is bonded to four Hg2+ atoms to form SHg4 tetrahedra that share corners with two equivalent SHg4 tetrahedra and edges with four equivalent BrHg6 octahedra. I1- is bonded in a linear geometry to two equivalent Hg2+ atoms. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted body-centered cubic geometry to eight Hg2+ atoms. In the second Br1- site, Br1- is bonded to six Hg2+ atoms to form distorted BrHg6 octahedra that share corners with two equivalent BrHg6 octahedra, edges with two equivalent BrHg6 octahedra, and edges with four equivalent SHg4 tetrahedra. The corner-sharing octahedral tilt angles are 27°.