Materials Data on NaBi2AuO5 by Materials Project

Abstract

NaAuBi2O5 crystallizes in the tetragonal P-4b2 space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.40–2.57 Å. There are two inequivalent Au3+ sites. In the first Au3+ site, Au3+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Au–O bond lengths are 2.03 Å. In the second Au3+ site, Au3+ is bonded in a rectangular see-saw-like geometry to four equivalent O2- atoms. All Au–O bond lengths are 2.04 Å. Bi3+ is bonded to five O2- atoms to form a mixture of distorted corner and edge-sharing BiO5 square pyramids. There are a spread of Bi–O bond distances ranging from 2.15–2.48 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to one Na1+, one Au3+, and two equivalent Bi3+ atoms to form a mixture of distorted corner and edge-sharing ONaBi2Au tetrahedra. In the second O2- site, O2- is bonded to two equivalent Na1+ and two equivalent Bi3+ atoms to form corner-sharing ONa2Bi2 tetrahedra. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Na1+, one Au3+, and two equivalent Bi3+ atoms.