Materials Data on KBi6ClO9 by Materials Project

Abstract

KBi6O9Cl 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 Cl1- atoms. All K–O bond lengths are 2.85 Å. Both K–Cl bond lengths are 3.77 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are two shorter (2.16 Å) and two longer (2.28 Å) Bi–O bond lengths. 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 2.15–2.37 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three Bi3+ atoms. 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. Cl1- is bonded in a 2-coordinate geometry to two equivalent K1+ atoms.