DOI: 10.17188/1285926
title: Materials Data on Fe11O12 by Materials Project

description: Fe11O12 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are six inequivalent Fe+2.18+ sites. In the first Fe+2.18+ site, Fe+2.18+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 4–10°. There are four shorter (2.17 Å) and two longer (2.21 Å) Fe–O bond lengths. In the second Fe+2.18+ site, Fe+2.18+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 4–13°. There are a spread of Fe–O bond distances ranging from 2.08–2.35 Å. In the third Fe+2.18+ site, Fe+2.18+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 5–14°. There are a spread of Fe–O bond distances ranging from 2.03–2.16 Å. In the fourth Fe+2.18+ site, Fe+2.18+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 5–14°. There are a spread of Fe–O bond distances ranging from 2.14–2.29 Å. In the fifth Fe+2.18+ site, Fe+2.18+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 4–10°. There are a spread of Fe–O bond distances ranging from 2.13–2.21 Å. In the sixth Fe+2.18+ site, Fe+2.18+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 4–13°. There are a spread of Fe–O bond distances ranging from 2.13–2.24 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to six Fe+2.18+ atoms to form OFe6 octahedra that share corners with five OFe6 octahedra, a cornercorner with one OFe5 square pyramid, edges with five OFe6 octahedra, and edges with seven OFe5 square pyramids. The corner-sharing octahedra tilt angles range from 0–8°. In the second O2- site, O2- is bonded to six Fe+2.18+ atoms to form OFe6 octahedra that share corners with three OFe6 octahedra, corners with three OFe5 square pyramids, edges with six OFe6 octahedra, and edges with six OFe5 square pyramids. The corner-sharing octahedra tilt angles range from 5–8°. In the third O2- site, O2- is bonded to five Fe+2.18+ atoms to form OFe5 square pyramids that share corners with four OFe6 octahedra, corners with five OFe5 square pyramids, edges with seven OFe6 octahedra, and an edgeedge with one OFe5 square pyramid. The corner-sharing octahedra tilt angles range from 9–11°. In the fourth O2- site, O2- is bonded to five Fe+2.18+ atoms to form OFe5 square pyramids that share a cornercorner with one OFe6 octahedra, corners with eight OFe5 square pyramids, edges with six OFe6 octahedra, and edges with two OFe5 square pyramids. The corner-sharing octahedral tilt angles are 4°. In the fifth O2- site, O2- is bonded to six Fe+2.18+ atoms to form OFe6 octahedra that share corners with three OFe6 octahedra, corners with three OFe5 square pyramids, edges with six OFe6 octahedra, and edges with six OFe5 square pyramids. The corner-sharing octahedra tilt angles range from 5–8°. In the sixth O2- site, O2- is bonded to five Fe+2.18+ atoms to form OFe5 square pyramids that share corners with two OFe6 octahedra, corners with seven OFe5 square pyramids, edges with six OFe6 octahedra, and edges with two OFe5 square pyramids. The corner-sharing octahedra tilt angles range from 3–4°.