Materials Data on CdHg2SeO6 by Materials Project

Abstract

Hg2CdSeO6 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of Hg–O bond distances ranging from 2.05–2.93 Å. In the second Hg2+ site, Hg2+ is bonded in a 2-coordinate geometry to six O2- atoms. There are a spread of Hg–O bond distances ranging from 2.06–2.99 Å. Cd2+ is bonded to six O2- atoms to form CdO6 octahedra that share corners with three equivalent SeO4 tetrahedra and an edgeedge with one CdO6 octahedra. There are a spread of Cd–O bond distances ranging from 2.29–2.49 Å. Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with three equivalent CdO6 octahedra. The corner-sharing octahedra tilt angles range from 50–54°. There are a spread of Se–O bond distances ranging from 1.66–1.69 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Hg2+, one Cd2+, and one Se6+ atom. In the second O2- site, O2- is bonded to two Hg2+ and two equivalent Cd2+ atoms to form edge-sharing OCd2Hg2 tetrahedra. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Hg2+, one Cd2+, and one Se6+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Hg2+, one Cd2+, and one Se6+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Hg2+ and one Se6+ atom. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to two Hg2+ and one Cd2+ atom.