Materials Data on K3H(SeO4)2 by Materials Project

Abstract

K3H(SeO4)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 12-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.76–2.98 Å. In the second K1+ site, K1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.84–3.38 Å. H1+ is bonded in a linear geometry to two equivalent O2- atoms. Both H–O bond lengths are 1.22 Å. Se6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Se–O bond distances ranging from 1.66–1.74 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to four K1+ and one Se6+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one H1+, and one Se6+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to four K1+ and one Se6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to four K1+ and one Se6+ atom.