Materials Data on K2SeO4 by Materials Project

Abstract

K2SeO4 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are six 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 2.77–3.13 Å. In the second K1+ site, K1+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.65–3.28 Å. In the third 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 2.77–3.12 Å. In the fourth 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 2.74–3.19 Å. In the fifth K1+ site, K1+ is bonded in a 1-coordinate geometry to one O2- atom. The K–O bond length is 2.66 Å. In the sixth K1+ site, K1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of K–O bond distances ranging from 2.67–2.99 Å. There are three inequivalent Se6+ sites. In the first Se6+ site, Se6+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.67 Å) and three longer (1.68 Å) Se–O bond length. In the second Se6+ site, Se6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Se–O bond distances ranging from 1.67–1.69 Å. In the third Se6+ site, Se6+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.67 Å) and three longer (1.68 Å) Se–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to four K1+ and one Se6+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three K1+ and one Se6+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three K1+ and one Se6+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three K1+ and one Se6+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one Se6+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to three K1+ and one Se6+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to three K1+ and one Se6+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to four K1+ and one Se6+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to three K1+ and one Se6+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to four K1+ and one Se6+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to three K1+ and one Se6+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to three K1+ and one Se6+ atom.