Materials Data on Na(BiO2)2 by Materials Project

Abstract

Na(BiO2)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Na1+ is bonded in a 7-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.69–3.08 Å. There are two inequivalent Bi+3.50+ sites. In the first Bi+3.50+ site, Bi+3.50+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing BiO6 octahedra. The corner-sharing octahedra tilt angles range from 50–60°. There are a spread of Bi–O bond distances ranging from 2.29–2.42 Å. In the second Bi+3.50+ site, Bi+3.50+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing BiO6 octahedra. The corner-sharing octahedra tilt angles range from 50–60°. There are a spread of Bi–O bond distances ranging from 2.26–2.37 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Na1+ and three Bi+3.50+ atoms. In the second O2- site, O2- is bonded to two equivalent Na1+ and three equivalent Bi+3.50+ atoms to form a mixture of distorted corner and edge-sharing ONa2Bi3 trigonal bipyramids. In the third O2- site, O2- is bonded to two equivalent Na1+ and three equivalent Bi+3.50+ atoms to form a mixture of distorted corner and edge-sharing ONa2Bi3 square pyramids. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Na1+ and three Bi+3.50+ atoms.