Materials Data on Na2Bi5AuO11 by Materials Project
Na2AuBi5O11 crystallizes in the tetragonal P4/mbm 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 2.46–2.55 Å. Au5+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Au–O bond lengths are 2.04 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to five O2- atoms to form distorted BiO5 square pyramids that share corners with two equivalent BiO6 octahedra, a cornercorner with one BiO5 square pyramid, and edges with two equivalent BiO5 square pyramids. The corner-sharing octahedral tilt angles are 60°. There are a spread of Bi–O bond distances ranging from 2.15–2.49 Å. In the second Bi3+ site, Bi3+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with two equivalent BiO6 octahedra and corners with eight equivalent BiO5 square pyramids. The corner-sharing octahedral tilt angles are 0°. There are two shorter (1.96 Å) and four longer (2.14 Å) Bi–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to one Na1+ and three Bi3+ atoms to form a mixture of distorted edge and corner-sharing ONaBi3 tetrahedra. In the second O2- site, O2- is bonded in a distorted see-saw-like geometry to one Na1+, one Au5+, and two equivalent Bi3+ atoms. In the third O2- site, O2- is bonded to two equivalent Na1+ and two equivalent Bi3+ atoms to form corner-sharing ONa2Bi2 tetrahedra. In the fourth O2- site, O2- is bonded in a linear geometry to two equivalent Bi3+ atoms.