Materials Data on K3H(SeO4)2 by Materials Project

Abstract

K3H(SeO4)2 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first 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 2.82–3.31 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 2.84–3.36 Å. In the third 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. H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.09 Å) and one longer (1.41 Å) H–O bond length. There are two inequivalent Se6+ sites. In the first Se6+ site, Se6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Se–O bond distances ranging from 1.65–1.77 Å. In the second Se6+ site, Se6+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.67 Å) and one longer (1.72 Å) Se–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one H1+, and one Se6+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to one K1+, one H1+, and one Se6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond 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. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to four K1+ and one Se6+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to four K1+ and one Se6+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to four K1+ and one Se6+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to four K1+ and one Se6+ atom.