Materials Data on Ba3Eu3(Fe3O8)2 by Materials Project

Abstract

Ba3Eu3(Fe3O8)2 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 to twelve O2- atoms to form BaO12 cuboctahedra that share corners with four BaO12 cuboctahedra, faces with four BaO12 cuboctahedra, faces with three equivalent FeO6 octahedra, and faces with five FeO5 square pyramids. There are a spread of Ba–O bond distances ranging from 2.84–3.16 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with four BaO12 cuboctahedra, faces with four equivalent BaO12 cuboctahedra, faces with two equivalent FeO6 octahedra, and faces with six FeO5 square pyramids. There are a spread of Ba–O bond distances ranging from 2.79–3.12 Å. There are two inequivalent Eu+2.67+ sites. In the first Eu+2.67+ site, Eu+2.67+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of Eu–O bond distances ranging from 2.63–2.84 Å. In the second Eu+2.67+ site, Eu+2.67+ is bonded in a distorted q6 geometry to nine O2- atoms. There are a spread of Eu–O bond distances ranging from 2.55–2.71 Å. There are three inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to five O2- atoms to form distorted FeO5 square pyramids that share corners with three equivalent FeO6 octahedra, corners with two equivalent FeO5 square pyramids, and faces with four BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–14°. There are a spread of Fe–O bond distances ranging from 1.96–2.04 Å. In the second Fe3+ site, Fe3+ is bonded to five O2- atoms to form FeO5 square pyramids that share corners with two equivalent FeO6 octahedra, corners with three FeO5 square pyramids, and faces with four BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 14°. There are a spread of Fe–O bond distances ranging from 1.95–2.03 Å. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with five FeO5 square pyramids, and faces with four BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Fe–O bond distances ranging from 1.87–2.10 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to four Ba2+ and two Fe3+ atoms to form a mixture of distorted edge and corner-sharing OBa4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the second O2- site, O2- is bonded to four Ba2+ and two equivalent Fe3+ atoms to form a mixture of distorted edge and corner-sharing OBa4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the third O2- site, O2- is bonded in a distorted linear geometry to four Eu+2.67+ and two equivalent Fe3+ atoms. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two Eu+2.67+, and two Fe3+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, two equivalent Eu+2.67+, and two Fe3+ atoms. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+, two Eu+2.67+, and two Fe3+ atoms.