Materials Data on NiBiO3 by Materials Project

Abstract

BiNiO3 is Ilmenite-like structured and crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are two inequivalent Ni3+ sites. In the first Ni3+ site, Ni3+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six equivalent NiO6 octahedra, corners with three equivalent BiO6 pentagonal pyramids, edges with three equivalent BiO6 octahedra, and a faceface with one BiO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 35–44°. There are three shorter (2.05 Å) and three longer (2.20 Å) Ni–O bond lengths. In the second Ni3+ site, Ni3+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with three equivalent BiO6 octahedra, corners with six equivalent NiO6 octahedra, edges with three equivalent BiO6 pentagonal pyramids, and a faceface with one BiO6 octahedra. The corner-sharing octahedra tilt angles range from 35–60°. There are three shorter (2.10 Å) and three longer (2.18 Å) Ni–O bond lengths. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to six O2- atoms to form distorted BiO6 octahedra that share corners with three equivalent NiO6 octahedra, corners with six equivalent BiO6 pentagonal pyramids, edges with three equivalent NiO6 octahedra, and a faceface with one NiO6 octahedra. The corner-sharing octahedral tilt angles are 60°. There are three shorter (2.17 Å) and three longer (2.19 Å) Bi–O bond lengths. In the second Bi3+ site, Bi3+ is bonded to six O2- atoms to form distorted BiO6 pentagonal pyramids that share corners with three equivalent NiO6 octahedra, corners with six equivalent BiO6 octahedra, edges with three equivalent NiO6 octahedra, and a faceface with one NiO6 octahedra. The corner-sharing octahedra tilt angles range from 53–68°. There are three shorter (2.31 Å) and three longer (2.43 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 two Ni3+ and two Bi3+ atoms. In the second O2- site, O2- is bonded in a distorted see-saw-like geometry to two Ni3+ and two Bi3+ atoms.