Materials Data on Ba3Fe10SnO20 by Materials Project

Abstract

Ba3SnFe10O20 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are two shorter (2.67 Å) and four longer (2.84 Å) Ba–O bond lengths. In the second Ba2+ site, Ba2+ is bonded in a 5-coordinate geometry to seven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.64–3.11 Å. There are three inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share a cornercorner with one SnO6 octahedra, corners with two equivalent FeO6 octahedra, and corners with three equivalent FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–67°. There are a spread of Fe–O bond distances ranging from 1.88–1.93 Å. In the second Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share a cornercorner with one FeO6 octahedra and corners with four FeO4 tetrahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Fe–O bond distances ranging from 1.88–1.94 Å. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six FeO4 tetrahedra, an edgeedge with one FeO6 octahedra, and edges with two equivalent SnO6 octahedra. There are four shorter (1.99 Å) and two longer (2.02 Å) Fe–O bond lengths. Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with four equivalent FeO4 tetrahedra and edges with four equivalent FeO6 octahedra. There are two shorter (2.06 Å) and four longer (2.10 Å) Sn–O bond lengths. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three Fe3+ atoms. In the second O2- site, O2- is bonded to one Ba2+, two equivalent Fe3+, and one Sn4+ atom to form a mixture of distorted edge and corner-sharing OBaFe2Sn tetrahedra. In the third O2- site, O2- is bonded to two Ba2+ and two Fe3+ atoms to form distorted OBa2Fe2 tetrahedra that share corners with three OBaFe2Sn tetrahedra and an edgeedge with one OBa2Fe2 tetrahedra. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ba2+ and two equivalent Fe3+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, two Fe3+, and one Sn4+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+ and two Fe3+ atoms.