Materials Data on KBi6IO9 by Materials Project

Abstract

KBi6O9I crystallizes in the cubic Ia-3d space group. The structure is three-dimensional. K1+ is bonded in a distorted body-centered cubic geometry to six equivalent O2- and two equivalent I1- atoms. All K–O bond lengths are 2.89 Å. Both K–I bond lengths are 3.82 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four O2- and two equivalent I1- atoms. There are two shorter (2.17 Å) and two longer (2.29 Å) Bi–O bond lengths. Both Bi–I bond lengths are 3.71 Å. In the second Bi3+ site, Bi3+ is bonded to five O2- atoms to form distorted corner-sharing BiO5 square pyramids. There are a spread of Bi–O bond distances ranging from 2.14–2.38 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three Bi3+ and one I1- atom. The O–I bond length is 3.61 Å. In the second O2- site, O2- is bonded to one K1+ and three Bi3+ atoms to form a mixture of distorted edge and corner-sharing OKBi3 trigonal pyramids. I1- is bonded in a 11-coordinate geometry to two equivalent K1+, six equivalent Bi3+, and three equivalent O2- atoms.