Materials Data on Hg(BiO3)2 by Materials Project

Abstract

Hg(BiO3)2 is Hydrophilite-derived structured and crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Hg2+ is bonded to six O2- atoms to form HgO6 octahedra that share corners with eight equivalent BiO6 octahedra and edges with two equivalent BiO6 octahedra. The corner-sharing octahedra tilt angles range from 53–54°. There are two shorter (2.27 Å) and four longer (2.34 Å) Hg–O bond lengths. Bi5+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with four equivalent HgO6 octahedra, corners with four equivalent BiO6 octahedra, an edgeedge with one HgO6 octahedra, and an edgeedge with one BiO6 octahedra. The corner-sharing octahedra tilt angles range from 47–54°. There are a spread of Bi–O bond distances ranging from 2.16–2.21 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one Hg2+ and two equivalent Bi5+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Hg2+ and two equivalent Bi5+ atoms.