Materials Data on Sr5Ni2BiO10 by Materials Project

Abstract

Sr5Ni2BiO10 is (La,Ba)CuO4-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to six O2- atoms to form SrO6 octahedra that share corners with two equivalent NiO6 octahedra, corners with four equivalent SrO6 octahedra, and edges with four equivalent BiO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.40 Å) and four longer (2.67 Å) Sr–O bond lengths. In the second Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.61–2.73 Å. Ni+3.50+ is bonded to six O2- atoms to form distorted NiO6 octahedra that share a cornercorner with one SrO6 octahedra, a cornercorner with one BiO6 octahedra, and corners with four equivalent NiO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Ni–O bond distances ranging from 1.89–2.44 Å. Bi3+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with two equivalent NiO6 octahedra, corners with four equivalent BiO6 octahedra, and edges with four equivalent SrO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.20 Å) and four longer (2.67 Å) Bi–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Sr2+ and two equivalent Ni+3.50+ atoms to form a mixture of distorted edge, face, and corner-sharing OSr4Ni2 octahedra. The corner-sharing octahedra tilt angles range from 7–54°. In the second O2- site, O2- is bonded to five Sr2+ and one Ni+3.50+ atom to form distorted OSr5Ni octahedra that share corners with fourteen OSr4Ni2 octahedra, edges with eight OSr4Bi2 octahedra, and faces with four equivalent OSr4Ni2 octahedra. The corner-sharing octahedra tilt angles range from 0–54°. In the third O2- site, O2- is bonded to four equivalent Sr2+, one Ni+3.50+, and one Bi3+ atom to form distorted OSr4NiBi octahedra that share corners with fourteen OSr4Ni2 octahedra, edges with eight OSr4Bi2 octahedra, and faces with four equivalent OSr4Ni2 octahedra. The corner-sharing octahedra tilt angles range from 0–51°. In the fourth O2- site, O2- is bonded to four Sr2+ and two equivalent Bi3+ atoms to form a mixture of edge and corner-sharing OSr4Bi2 octahedra. The corner-sharing octahedra tilt angles range from 0–46°.