Materials Data on BaFe4Sn2O11 by Materials Project

Abstract

BaSn2Fe4O11 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with six equivalent BaO12 cuboctahedra, edges with six FeO6 octahedra, edges with three equivalent FeO5 trigonal bipyramids, and faces with six equivalent SnO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.85–3.05 Å. There are three inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share corners with six FeO6 octahedra, corners with six equivalent SnO6 octahedra, and edges with three equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 44–57°. There are a spread of Fe–O bond distances ranging from 1.93–2.26 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four equivalent SnO6 octahedra, corners with two equivalent FeO5 trigonal bipyramids, edges with two equivalent BaO12 cuboctahedra, and edges with four equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 56°. There are four shorter (2.02 Å) and two longer (2.11 Å) Fe–O bond lengths. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four equivalent SnO6 octahedra, corners with two equivalent FeO5 trigonal bipyramids, edges with two equivalent BaO12 cuboctahedra, and edges with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 55–56°. There are a spread of Fe–O bond distances ranging from 2.01–2.10 Å. Sn4+ is bonded to six O2- atoms to form distorted SnO6 octahedra that share corners with six FeO6 octahedra, corners with three equivalent FeO5 trigonal bipyramids, faces with three equivalent BaO12 cuboctahedra, and a faceface with one SnO6 octahedra. The corner-sharing octahedra tilt angles range from 55–56°. There are a spread of Sn–O bond distances ranging from 2.03–2.19 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ba2+, one Fe3+, and two equivalent Sn4+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ba2+, one Fe3+, and two equivalent Sn4+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, two Fe3+, and one Sn4+ atom. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Fe3+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, two equivalent Fe3+, and one Sn4+ atom.