Materials Data on SrFeBi2O5 by Materials Project

Abstract

SrFeBi2O5 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.62–2.77 Å. Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one BiO6 octahedra, corners with five equivalent FeO6 octahedra, and faces with four equivalent BiO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Fe–O bond distances ranging from 1.93–2.22 Å. There are three inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to six O2- atoms to form BiO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with five equivalent BiO6 octahedra, and edges with eight BiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Bi–O bond distances ranging from 2.22–2.73 Å. In the second Bi3+ site, Bi3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing BiO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.50 Å) and four longer (2.73 Å) Bi–O bond lengths. In the third Bi3+ site, Bi3+ is bonded to twelve O2- atoms to form BiO12 cuboctahedra that share corners with four equivalent BiO12 cuboctahedra, faces with four equivalent BiO12 cuboctahedra, and faces with eight equivalent FeO6 octahedra. There are four shorter (2.73 Å) and eight longer (2.77 Å) Bi–O bond lengths. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+, two equivalent Fe2+, and two equivalent Bi3+ atoms. In the second O2- site, O2- is bonded to six Bi3+ atoms to form a mixture of corner and edge-sharing OBi6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the third O2- site, O2- is bonded to one Sr2+ and five Bi3+ atoms to form OSrBi5 octahedra that share corners with five equivalent OSrBi5 octahedra and edges with twelve OBi6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the fourth O2- site, O2- is bonded to four equivalent Sr2+, one Fe2+, and one Bi3+ atom to form distorted OSr4FeBi octahedra that share corners with five OBi6 octahedra and edges with eight OSrBi5 octahedra. The corner-sharing octahedra tilt angles range from 0–19°. In the fifth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Fe2+ and four equivalent Bi3+ atoms.