Materials Data on Ba3Fe26O41 by Materials Project

Abstract

Ba3Fe26O41 is beta indium sulfide-derived structured and crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with six equivalent BaO12 cuboctahedra, corners with three equivalent FeO6 octahedra, edges with three FeO6 octahedra, edges with three equivalent FeO4 tetrahedra, faces with three equivalent BaO12 cuboctahedra, faces with six FeO6 octahedra, and a faceface with one FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 14–15°. There are a spread of Ba–O bond distances ranging from 2.81–3.27 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with six equivalent BaO12 cuboctahedra, edges with six equivalent FeO6 octahedra, edges with three equivalent FeO5 trigonal bipyramids, and faces with six equivalent FeO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.92–3.02 Å. There are eleven inequivalent Fe+2.92+ sites. In the first Fe+2.92+ site, Fe+2.92+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent FeO4 tetrahedra, faces with six equivalent BaO12 cuboctahedra, and faces with two equivalent FeO6 octahedra. There are four shorter (2.08 Å) and two longer (2.09 Å) Fe–O bond lengths. In the second Fe+2.92+ site, Fe+2.92+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with nine FeO6 octahedra, edges with three equivalent BaO12 cuboctahedra, and a faceface with one BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 17–62°. There is three shorter (1.90 Å) and one longer (1.96 Å) Fe–O bond length. In the third Fe+2.92+ site, Fe+2.92+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with six FeO6 octahedra, corners with three equivalent FeO4 tetrahedra, faces with three equivalent BaO12 cuboctahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are three shorter (2.09 Å) and three longer (2.28 Å) Fe–O bond lengths. In the fourth Fe+2.92+ site, Fe+2.92+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four FeO4 tetrahedra, an edgeedge with one BaO12 cuboctahedra, and edges with five FeO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Fe–O bond distances ranging from 1.95–2.15 Å. In the fifth Fe+2.92+ site, Fe+2.92+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four FeO4 tetrahedra, an edgeedge with one BaO12 cuboctahedra, and edges with five FeO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Fe–O bond distances ranging from 1.95–2.15 Å. In the sixth Fe+2.92+ site, Fe+2.92+ is bonded to four O2- atoms to form corner-sharing FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–60°. There is three shorter (1.94 Å) and one longer (1.95 Å) Fe–O bond length. In the seventh Fe+2.92+ site, Fe+2.92+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six FeO4 tetrahedra and edges with six FeO6 octahedra. There are three shorter (2.03 Å) and three longer (2.04 Å) Fe–O bond lengths. In the eighth Fe+2.92+ site, Fe+2.92+ is bonded to four O2- atoms to form corner-sharing FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–60°. There is three shorter (1.94 Å) and one longer (1.95 Å) Fe–O bond length. In the ninth Fe+2.92+ site, Fe+2.92+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with three FeO4 tetrahedra, a cornercorner with one FeO5 trigonal bipyramid, an edgeedge with one BaO12 cuboctahedra, and edges with five FeO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Fe–O bond distances ranging from 1.96–2.14 Å. In the tenth Fe+2.92+ site, Fe+2.92+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent FeO6 octahedra, corners with three equivalent FeO5 trigonal bipyramids, faces with three equivalent BaO12 cuboctahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are three shorter (2.03 Å) and three longer (2.11 Å) Fe–O bond lengths. In the eleventh Fe+2.92+ site, Fe+2.92+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share corners with twelve FeO6 octahedra and edges with three equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 42–60°. There are three shorter (1.91 Å) and two longer (2.32 Å) Fe–O bond lengths. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted tetrahedral geometry to four Fe+2.92+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Fe+2.92+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Fe+2.92+ atoms. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe+2.92+ atoms. In the fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe+2.92+ atoms. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe+2.92+ atoms. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe+2.92+ atoms. Both O–Fe bond lengths are 2.14 Å. In the eighth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe+2.92+ atoms. In the ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe+2.92+ atoms. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+ and three Fe+2.92+ atoms. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+ and three Fe+2.92+ atoms. Both O–Fe bond lengths are 1.96 Å. In the twelfth O2- site, O2- is bonded to four Fe+2.92+ atoms to form distorted corner-sharing OFe4 tetrahedra. In the thirteenth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three Fe+2.92+ atoms. In the fourteenth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three Fe+2.92+ atoms. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent Ba2+ and three Fe+2.92+ atoms. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent Ba2+ and three Fe+2.92+ atoms.