Materials Data on NaBi2Sb3O11 by Materials Project

Abstract

NaBi2Sb3O11 crystallizes in the cubic Pn-3 space group. The structure is three-dimensional. Na1+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are two shorter (2.46 Å) and six longer (2.59 Å) Na–O bond lengths. Bi3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Bi–O bond distances ranging from 2.23–2.86 Å. Sb5+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing SbO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Sb–O bond distances ranging from 1.99–2.04 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to one Na1+ and three equivalent Bi3+ atoms to form a mixture of edge and corner-sharing ONaBi3 tetrahedra. In the second O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Bi3+ and two equivalent Sb5+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Bi3+, and two equivalent Sb5+ atoms.