DOI: 10.17188/1676688
title: Materials Data on Ba3Fe3O8 by Materials Project

description: Ba3Fe3O8 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are four inequivalent Ba sites. In the first Ba site, Ba is bonded to twelve O atoms to form BaO12 cuboctahedra that share corners with four BaO12 cuboctahedra, faces with four BaO12 cuboctahedra, faces with two equivalent FeO6 octahedra, and faces with six equivalent FeO5 square pyramids. There are a spread of Ba–O bond distances ranging from 2.78–2.98 Å. In the second Ba site, Ba is bonded to twelve O atoms to form BaO12 cuboctahedra that share corners with four BaO12 cuboctahedra, faces with four BaO12 cuboctahedra, faces with six equivalent FeO6 octahedra, and faces with two equivalent FeO5 square pyramids. There are a spread of Ba–O bond distances ranging from 2.86–3.00 Å. In the third Ba site, Ba is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Ba–O bond distances ranging from 2.70–3.34 Å. In the fourth Ba site, Ba is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Ba–O bond distances ranging from 2.60–3.10 Å. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded to five O atoms to form FeO5 square pyramids that share corners with two equivalent FeO6 octahedra, corners with three equivalent 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 1.94–2.04 Å. In the second Fe site, Fe is bonded to four O atoms to form FeO4 tetrahedra that share a cornercorner with one FeO6 octahedra and corners with two equivalent FeO4 tetrahedra. The corner-sharing octahedral tilt angles are 21°. There are a spread of Fe–O bond distances ranging from 1.80–1.86 Å. In the third Fe site, Fe is bonded to six O atoms to form distorted FeO6 octahedra that share corners with three equivalent FeO6 octahedra, corners with two equivalent FeO5 square pyramids, a cornercorner with one FeO4 tetrahedra, and faces with four BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 4–8°. There are a spread of Fe–O bond distances ranging from 1.97–2.56 Å. There are eight inequivalent O sites. In the first O site, O is bonded to four Ba and two equivalent Fe atoms to form a mixture of distorted edge, face, and corner-sharing OBa4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 1–61°. In the second O site, O is bonded to four Ba and two equivalent Fe atoms to form a mixture of distorted edge, face, and corner-sharing OBa4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 1–60°. In the third O site, O is bonded to four Ba and two Fe atoms to form a mixture of distorted edge, face, and corner-sharing OBa4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 1–62°. In the fourth O site, O is bonded in a linear geometry to four Ba and two equivalent Fe atoms. In the fifth O site, O is bonded to four Ba and two equivalent Fe atoms to form a mixture of distorted edge, face, and corner-sharing OBa4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 3–62°. In the sixth O site, O is bonded in a distorted linear geometry to four Ba and two equivalent Fe atoms. In the seventh O site, O is bonded in a 1-coordinate geometry to four Ba and one Fe atom. In the eighth O site, O is bonded in a 1-coordinate geometry to four Ba and two Fe atoms.