Materials Data on NiBiO3 by Materials Project

Abstract

BiNiO3 is Orthorhombic Perovskite structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Ni3+ sites. In the first Ni3+ site, Ni3+ is bonded to six O2- atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedra tilt angles range from 39–47°. There are a spread of Ni–O bond distances ranging from 2.05–2.27 Å. In the second Ni3+ site, Ni3+ is bonded to six O2- atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedra tilt angles range from 39–47°. There are a spread of Ni–O bond distances ranging from 2.07–2.14 Å. In the third Ni3+ site, Ni3+ is bonded to six O2- atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedra tilt angles range from 36–42°. There are four shorter (2.09 Å) and two longer (2.15 Å) Ni–O bond lengths. In the fourth Ni3+ site, Ni3+ is bonded to six O2- atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedra tilt angles range from 36–44°. There are a spread of Ni–O bond distances ranging from 2.06–2.13 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.20–2.81 Å. In the second Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.12–2.37 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Ni3+ and two Bi3+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Ni3+ and two Bi3+ atoms. In the third O2- site, O2- is bonded to two Ni3+ and two equivalent Bi3+ atoms to form a mixture of distorted edge and corner-sharing ONi2Bi2 trigonal pyramids. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Ni3+ and two Bi3+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Ni3+ and two Bi3+ atoms. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to two Ni3+ and three Bi3+ atoms.