Materials Data on ReBi3O8 by Materials Project

Abstract

Bi3ReO8 crystallizes in the cubic I2_13 space group. The structure is three-dimensional. Re7+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.75 Å) and one longer (1.77 Å) Re–O bond length. Bi3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.17–3.08 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Re7+ and three equivalent Bi3+ atoms. In the second O2- site, O2- is bonded in a single-bond geometry to one Re7+ and one Bi3+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Bi3+ atoms. In the fourth O2- site, O2- is bonded to four equivalent Bi3+ atoms to form a mixture of distorted edge and corner-sharing OBi4 trigonal pyramids. In the fifth O2- site, O2- is bonded to four equivalent Bi3+ atoms to form a mixture of distorted edge and corner-sharing OBi4 tetrahedra.