Materials Data on CuHg(SeO3)2 by Materials Project

Abstract

HgCu(SeO3)2 is Antimony trioxide-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cu2+ is bonded to five O2- atoms to form distorted edge-sharing CuO5 trigonal bipyramids. There are a spread of Cu–O bond distances ranging from 1.96–2.42 Å. Hg2+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Hg–O bond distances ranging from 2.28–3.06 Å. There are two inequivalent Se4+ sites. In the first Se4+ site, Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.73–1.76 Å. In the second Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.73–1.75 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu2+, two equivalent Hg2+, and one Se4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Hg2+ and one Se4+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu2+, one Hg2+, and one Se4+ atom. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Hg2+ and one Se4+ atom. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to one Cu2+, one Hg2+, and one Se4+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cu2+ and one Se4+ atom.