Materials Data on Cd2Hg2H(SeO5)2 by Materials Project

Hg2Cd2H(SeO5)2 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. there are two inequivalent Hg+1.50+ sites. In the first Hg+1.50+ site, Hg+1.50+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Hg–O bond distances ranging from 2.13–2.69 Å. In the second Hg+1.50+ site, Hg+1.50+ is bonded in a 2-coordinate geometry to six O2- atoms. There are a spread of Hg–O bond distances ranging from 2.08–3.05 Å. Cd2+ is bonded in a 5-coordinate geometry to one H1+ and five O2- atoms. The Cd–H bond length is 2.49 Å. There are a spread of Cd–O bond distances ranging from 2.23–2.38 Å. H1+ is bonded in a distorted bent 120 degrees geometry to two equivalent Cd2+ atoms. Se6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Se–O bond distances ranging from 1.66–1.70 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cd2+ and one Se6+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Hg+1.50+, one Cd2+, and one Se6+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Hg+1.50+, one Cd2+, and one Se6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two Hg+1.50+ and one Se6+ atom. In the fifth O2- site, O2- is bonded to two Hg+1.50+ and two equivalent Cd2+ atoms to form a mixture of edge and corner-sharing OCd2Hg2 tetrahedra.