Materials Data on K2ReI6 by Materials Project

Abstract

K2ReI6 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of K–I bond distances ranging from 3.63–3.96 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of K–I bond distances ranging from 3.62–3.94 Å. Re4+ is bonded in an octahedral geometry to six I1- atoms. There are two shorter (2.75 Å) and four longer (2.76 Å) Re–I bond lengths. There are six inequivalent I1- sites. In the first I1- site, I1- is bonded in a 4-coordinate geometry to three K1+ and one Re4+ atom. In the second I1- site, I1- is bonded in a 4-coordinate geometry to three K1+ and one Re4+ atom. In the third I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to two K1+ and one Re4+ atom. In the fourth I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to two K1+ and one Re4+ atom. In the fifth I1- site, I1- is bonded in a 4-coordinate geometry to three K1+ and one Re4+ atom. In the sixth I1- site, I1- is bonded in a distorted see-saw-like geometry to three K1+ and one Re4+ atom.