Materials Data on Ba4NaAuO8 by Materials Project

Abstract

NaBa4AuO8 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Na is bonded in an octahedral geometry to six O atoms. There are four shorter (2.14 Å) and two longer (2.56 Å) Na–O bond lengths. Ba is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ba–O bond distances ranging from 2.79–3.26 Å. Au is bonded in a square co-planar geometry to four equivalent O atoms. All Au–O bond lengths are 1.99 Å. There are three inequivalent O sites. In the first O site, O is bonded in a 5-coordinate geometry to four equivalent Ba and one O atom. The O–O bond length is 1.54 Å. In the second O site, O is bonded in a 6-coordinate geometry to one Na, four equivalent Ba, and one O atom. In the third O site, O is bonded to one Na, four equivalent Ba, and one Au atom to form a mixture of distorted face, edge, and corner-sharing OBa4NaAu octahedra. The corner-sharing octahedral tilt angles are 0°.