Materials Data on K3ReMoO8 by Materials Project

Abstract

K3MoReO8 crystallizes in the monoclinic Cm 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 2.68–3.21 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 2.72–3.25 Å. In the third K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.77 Å) and three longer (2.93 Å) K–O bond lengths. Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. All Mo–O bond lengths are 1.80 Å. Re7+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.75 Å) and three longer (1.76 Å) Re–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to one K1+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to one K1+ and one Re7+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to four K1+ and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to four K1+ and one Re7+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to four K1+ and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to four K1+ and one Re7+ atom.