DOE OSTI2020
Na3AuO3 crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to five O2- atoms to form distorted NaO5 trigonal bipyramids that share corners with three equivalent NaO5 trigonal bipyramids, corners with two equivalent NaO4 trigonal pyramids, edges with five equivalent NaO5 trigonal bipyramids, and edges with two equivalent NaO4 trigonal pyramids. There are a spread of Na–O bond distances ranging from 2.29–2.86 Å. In the second Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 trigonal pyramids that share corners with four equivalent NaO5 trigonal bipyramids, corners with two equivalent NaO4 trigonal pyramids, and edges with four equivalent NaO5 trigonal bipyramids. There are two shorter (2.29 Å) and two longer (2.36 Å) Na–O bond lengths. Au3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are two shorter (2.03 Å) and two longer (2.09 Å) Au–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four Na1+ and two equivalent Au3+ atoms to form a mixture of distorted edge and corner-sharing ONa4Au2 octahedra. The corner-sharing octahedra tilt angles range from 4–30°. In the second O2- site, O2- is bonded to five Na1+ and one Au3+ atom to form a mixture of distorted edge and corner-sharing ONa5Au octahedra. The corner-sharing octahedra tilt angles range from 4–25°.