Materials Data on NaTi2BiO6 by Materials Project

Abstract

NaTi2BiO6 crystallizes in the trigonal R3 space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.47 Å) and three longer (2.56 Å) Na–O bond lengths. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 23–24°. There are three shorter (1.86 Å) and three longer (2.17 Å) Ti–O bond lengths. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 23–24°. There are three shorter (1.89 Å) and three longer (2.11 Å) Ti–O bond lengths. Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.32 Å) and three longer (2.46 Å) Bi–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two Ti4+, and one Bi3+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two Ti4+, and one Bi3+ atom.