Materials Data on Bi4Au2O9 by Materials Project

Au2Bi4O9 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are two inequivalent Au3+ sites. In the first Au3+ site, Au3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Au–O bond distances ranging from 2.02–2.06 Å. In the second Au3+ site, Au3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Au–O bond distances ranging from 2.02–2.06 Å. There are four inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.25–2.87 Å. In the second Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.29–2.76 Å. In the third Bi3+ site, Bi3+ is bonded to six O2- atoms to form distorted corner-sharing BiO6 pentagonal pyramids. There are a spread of Bi–O bond distances ranging from 2.18–2.85 Å. In the fourth Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.21–2.95 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Au3+ and three equivalent Bi3+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Au3+ and three Bi3+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Au3+ and three Bi3+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Au3+ and three Bi3+ atoms. In the fifth O2- site, O2- is bonded to four Bi3+ atoms to form distorted edge-sharing OBi4 tetrahedra. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Au3+ and three equivalent Bi3+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Au3+ and three Bi3+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to one Au3+ and three Bi3+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Au3+ and two Bi3+ atoms.