Materials Data on NaBi5O8 by Materials Project

Abstract

NaBi5O8 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.31–2.87 Å. There are five inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.12–2.33 Å. In the second Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.10–2.70 Å. In the third Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.15–2.82 Å. In the fourth Bi3+ site, Bi3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.11–2.50 Å. In the fifth Bi3+ site, Bi3+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.13–2.43 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Bi3+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three Bi3+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and three Bi3+ atoms. In the fourth O2- site, O2- is bonded to two equivalent Na1+ and two Bi3+ atoms to form edge-sharing ONa2Bi2 tetrahedra. In the fifth O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Na1+ and two Bi3+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Na1+ and two Bi3+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Bi3+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms.