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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on FeSnO3 by Materials Project

FeSnO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Fe2+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Fe–O bond distances ranging from 2.09–2.20 Å. Sn4+ is bonded to six O2- atoms to form corner-sharing SnO6 octahedra. The corner-sharing octahedra tilt angles range from 44–46°. There are a spread of Sn–O bond distances ranging from 2.08–2.13 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Fe2+ and two equivalent Sn4+ atoms to form distorted corner-sharing OFe2Sn2 trigonal pyramids. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Fe2+ and two equivalent Sn4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on FeSnO3 by Materials Project

FeSnO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Fe2+ is bonded to twelve equivalent O2- atoms to form FeO12 cuboctahedra that share corners with twelve equivalent FeO12 cuboctahedra, faces with six equivalent FeO12 cuboctahedra, and faces with eight equivalent SnO6 octahedra. All Fe–O bond lengths are 2.85 Å. Sn4+ is bonded to six equivalent O2- atoms to form SnO6 octahedra that share corners with six equivalent SnO6 octahedra and faces with eight equivalent FeO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Sn–O bond lengths are 2.01 Å. O2- is bonded in a linear geometry to four equivalent Fe2+ and two equivalent Sn4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on FeSnO3 by Materials Project

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.

36 MATERIALS SCIENCE↗