Materials Data on Ba3NaBiO6 by Materials Project

Abstract

NaBa3BiO6 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Na1+ is bonded in a distorted square co-planar geometry to four equivalent O2- atoms. There are two shorter (2.34 Å) and two longer (2.88 Å) Na–O bond lengths. There are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ba–O bond distances ranging from 2.46–2.92 Å. In the second Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ba–O bond distances ranging from 2.49–2.96 Å. Bi5+ is bonded in a square co-planar geometry to four equivalent O2- atoms. There are two shorter (2.29 Å) and two longer (2.30 Å) Bi–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Na1+ and three Ba2+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ba2+ and two equivalent Bi5+ atoms. In the third O2- site, O2- is bonded to four Ba2+ and one O2- atom to form a mixture of distorted corner and face-sharing OBa4O square pyramids. The O–O bond length is 1.52 Å.