Materials Data on Ni(BiO3)2 by Materials Project

Abstract

Ni(BiO3)2 is Hydrophilite-derived structured and crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Ni4+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with eight equivalent BiO6 octahedra and edges with two equivalent BiO6 octahedra. The corner-sharing octahedra tilt angles range from 49–50°. There are four shorter (2.07 Å) and two longer (2.09 Å) Ni–O bond lengths. Bi4+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with four equivalent NiO6 octahedra, corners with four equivalent BiO6 octahedra, an edgeedge with one NiO6 octahedra, and an edgeedge with one BiO6 octahedra. The corner-sharing octahedra tilt angles range from 49–53°. There are two shorter (2.14 Å) and four longer (2.16 Å) Bi–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ni4+ and two equivalent Bi4+ atoms. In the second O2- site, O2- is bonded in a trigonal planar geometry to one Ni4+ and two equivalent Bi4+ atoms.