Materials Data on NaTi2BiO6 by Materials Project

Abstract

NaTi2BiO6 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Na1+ is bonded in a distorted rectangular see-saw-like geometry to four equivalent O2- atoms. All Na–O bond lengths are 2.32 Å. Ti4+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ti–O bond distances ranging from 1.74–1.99 Å. Bi3+ is bonded in an octahedral geometry to six O2- atoms. There are two shorter (2.35 Å) and four longer (2.38 Å) Bi–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one Bi3+ atom. In the second O2- site, O2- is bonded to one Na1+, two equivalent Ti4+, and one Bi3+ atom to form a mixture of distorted edge and corner-sharing ONaTi2Bi tetrahedra.