Materials Data on Ba2AuO4 by Materials Project

Ba2AuO4 is Ilmenite-like structured and crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. Ba is bonded to six equivalent O atoms to form BaO6 octahedra that share corners with six equivalent AuO4 trigonal pyramids and edges with six equivalent BaO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.67–2.77 Å. Au is bonded to four equivalent O atoms to form distorted AuO4 trigonal pyramids that share corners with twelve equivalent BaO6 octahedra. The corner-sharing octahedra tilt angles range from 45–75°. All Au–O bond lengths are 2.08 Å. O is bonded in a distorted rectangular see-saw-like geometry to three equivalent Ba and one Au atom.