Materials Data on K6Se2O9 by Materials Project

Abstract

K6Se2O9 crystallizes in the tetragonal P4_12_12 space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.73–3.11 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.67–3.34 Å. In the third K1+ site, K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.73–3.15 Å. There are two inequivalent Se6+ sites. In the first Se6+ site, Se6+ is bonded in a trigonal bipyramidal geometry to five O2- atoms. There is three shorter (1.76 Å) and two longer (1.84 Å) Se–O bond length. In the second Se6+ site, Se6+ is bonded in a tetrahedral geometry to four O2- atoms. All Se–O bond lengths are 1.68 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to five K1+ and one Se6+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to four K1+ and one Se6+ atom. In the third O2- site, O2- is bonded in a 6-coordinate geometry to five K1+ and one Se6+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to five K1+ and one Se6+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to four K1+ and one Se6+ atom.