Materials Data on NaNi2BiO6 by Materials Project

Abstract

NaNi2BiO6 crystallizes in the trigonal R3 space group. The structure is three-dimensional. Na1+ is bonded in a 3-coordinate geometry to six O2- atoms. There are three shorter (2.25 Å) and three longer (2.51 Å) Na–O bond lengths. There are two inequivalent Ni4+ sites. In the first Ni4+ site, Ni4+ is bonded to six O2- atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedra tilt angles range from 27–29°. There is three shorter (1.92 Å) and three longer (1.95 Å) Ni–O bond length. In the second Ni4+ site, Ni4+ is bonded to six O2- atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedra tilt angles range from 27–29°. There is three shorter (1.93 Å) and three longer (1.96 Å) Ni–O bond length. Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.23 Å) and three longer (2.28 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 Ni4+, and one Bi3+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two Ni4+, and one Bi3+ atom.