Materials Data on Ba3Ti3Fe3(BiO9)2 by Materials Project

Abstract

Ba3Ti3Fe3(BiO9)2 crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with six equivalent BaO12 cuboctahedra, faces with three equivalent BaO12 cuboctahedra, a faceface with one FeO6 octahedra, and faces with seven TiO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.81–3.10 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, faces with three equivalent BaO12 cuboctahedra, faces with four TiO6 octahedra, and faces with four FeO6 octahedra. There are nine shorter (2.82 Å) and three longer (2.83 Å) Ba–O bond lengths. In the third Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, a faceface with one TiO6 octahedra, and faces with seven FeO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.78–2.84 Å. There are three inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and faces with four BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–11°. There is three shorter (1.93 Å) and three longer (2.05 Å) Ti–O bond length. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with three equivalent TiO6 octahedra, corners with three equivalent FeO6 octahedra, and faces with six BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 11°. There are three shorter (1.86 Å) and three longer (2.19 Å) Ti–O bond lengths. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three equivalent TiO6 octahedra, corners with three equivalent FeO6 octahedra, and faces with two BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–2°. There is three shorter (1.89 Å) and three longer (2.09 Å) Ti–O bond length. There are three inequivalent Fe+2.67+ sites. In the first Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three equivalent TiO6 octahedra, corners with three equivalent FeO6 octahedra, and faces with five BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–11°. There are three shorter (2.01 Å) and three longer (2.02 Å) Fe–O bond lengths. In the second Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six FeO6 octahedra and faces with four BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–2°. There is three shorter (1.96 Å) and three longer (1.99 Å) Fe–O bond length. In the third Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three equivalent TiO6 octahedra, corners with three equivalent FeO6 octahedra, and faces with three equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–2°. There are three shorter (2.00 Å) and three longer (2.02 Å) Fe–O bond lengths. There are two inequivalent Bi5+ sites. In the first Bi5+ site, Bi5+ is bonded in a 9-coordinate geometry to three equivalent O2- atoms. All Bi–O bond lengths are 2.29 Å. In the second Bi5+ site, Bi5+ is bonded in a 9-coordinate geometry to three equivalent O2- atoms. All Bi–O bond lengths are 2.35 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ba2+, two Ti4+, and one Bi5+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ba2+ and two Fe+2.67+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to one Ba2+, one Ti4+, and one Fe+2.67+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to two Ba2+ and two Fe+2.67+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to three Ba2+ and two Ti4+ atoms. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to three Ba2+, one Ti4+, one Fe+2.67+, and one Bi5+ atom.