Materials Data on FeSnO3 by Materials Project

Abstract

FeSnO3 is Ilmenite structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with nine SnO6 octahedra, edges with three equivalent FeO6 octahedra, and a faceface with one SnO6 octahedra. The corner-sharing octahedra tilt angles range from 44–64°. There are a spread of Fe–O bond distances ranging from 2.06–2.36 Å. In the second Fe2+ site, Fe2+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with nine SnO6 octahedra, edges with three equivalent FeO6 octahedra, and a faceface with one SnO6 octahedra. The corner-sharing octahedra tilt angles range from 44–64°. There are a spread of Fe–O bond distances ranging from 2.07–2.36 Å. There are two inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with nine FeO6 octahedra, edges with three equivalent SnO6 octahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 44–64°. There are a spread of Sn–O bond distances ranging from 2.07–2.16 Å. In the second Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with nine FeO6 octahedra, edges with three equivalent SnO6 octahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 44–64°. There are a spread of Sn–O bond distances ranging from 2.07–2.16 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to two Fe2+ and two Sn4+ atoms to form a mixture of distorted edge and corner-sharing OFe2Sn2 trigonal pyramids. In the second O2- site, O2- is bonded to two Fe2+ and two Sn4+ atoms to form a mixture of distorted edge and corner-sharing OFe2Sn2 trigonal pyramids. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Fe2+ and two Sn4+ atoms. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Fe2+ and two Sn4+ atoms. In the fifth O2- site, O2- is bonded to two Fe2+ and two Sn4+ atoms to form a mixture of distorted edge and corner-sharing OFe2Sn2 trigonal pyramids. In the sixth O2- site, O2- is bonded to two Fe2+ and two Sn4+ atoms to form a mixture of distorted edge and corner-sharing OFe2Sn2 trigonal pyramids.