Materials Data on NaCo2BiO6 by Materials Project

Abstract

NaCo2BiO6 is Ilmenite-derived structured and 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 (2.31 Å) and three longer (2.48 Å) Na–O bond lengths. There are two inequivalent Co4+ sites. In the first Co4+ site, Co4+ is bonded to six O2- atoms to form corner-sharing CoO6 octahedra. The corner-sharing octahedra tilt angles range from 29–39°. There are three shorter (1.99 Å) and three longer (2.13 Å) Co–O bond lengths. In the second Co4+ site, Co4+ is bonded to six O2- atoms to form corner-sharing CoO6 octahedra. The corner-sharing octahedra tilt angles range from 29–39°. There are three shorter (1.89 Å) and three longer (2.14 Å) Co–O bond lengths. Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.13 Å) and three longer (2.20 Å) Bi–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted see-saw-like geometry to one Na1+, two Co4+, and one Bi3+ atom. In the second O2- site, O2- is bonded in a distorted see-saw-like geometry to one Na1+, two Co4+, and one Bi3+ atom.