DOI: 10.17188/1286056
title: Materials Data on Fe38O39 by Materials Project

description: Fe38O39 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are nineteen inequivalent Fe+2.05+ sites. In the first Fe+2.05+ site, Fe+2.05+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. There are a spread of Fe–O bond distances ranging from 2.12–2.27 Å. In the second Fe+2.05+ site, Fe+2.05+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 4–12°. There are a spread of Fe–O bond distances ranging from 2.18–2.24 Å. In the third Fe+2.05+ site, Fe+2.05+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 4–14°. There are a spread of Fe–O bond distances ranging from 2.09–2.23 Å. In the fourth Fe+2.05+ site, Fe+2.05+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 4–8°. There are a spread of Fe–O bond distances ranging from 2.13–2.26 Å. In the fifth Fe+2.05+ site, Fe+2.05+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 2–7°. There are a spread of Fe–O bond distances ranging from 2.11–2.33 Å. In the sixth Fe+2.05+ site, Fe+2.05+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 4–12°. There are a spread of Fe–O bond distances ranging from 2.01–2.18 Å. In the seventh Fe+2.05+ site, Fe+2.05+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 2–8°. There are a spread of Fe–O bond distances ranging from 2.14–2.29 Å. In the eighth Fe+2.05+ site, Fe+2.05+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 2–14°. There are a spread of Fe–O bond distances ranging from 2.11–2.23 Å. In the ninth Fe+2.05+ site, Fe+2.05+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 2–7°. There are a spread of Fe–O bond distances ranging from 2.11–2.25 Å. In the tenth Fe+2.05+ site, Fe+2.05+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 1–10°. There are a spread of Fe–O bond distances ranging from 2.13–2.26 Å. In the eleventh Fe+2.05+ site, Fe+2.05+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 2–6°. There are a spread of Fe–O bond distances ranging from 2.12–2.24 Å. In the twelfth Fe+2.05+ site, Fe+2.05+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 4–5°. There are a spread of Fe–O bond distances ranging from 2.13–2.31 Å. In the thirteenth Fe+2.05+ site, Fe+2.05+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of Fe–O bond distances ranging from 2.12–2.28 Å. In the fourteenth Fe+2.05+ site, Fe+2.05+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. There are a spread of Fe–O bond distances ranging from 2.13–2.27 Å. In the fifteenth Fe+2.05+ site, Fe+2.05+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are a spread of Fe–O bond distances ranging from 2.10–2.23 Å. In the sixteenth Fe+2.05+ site, Fe+2.05+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 3–7°. There are a spread of Fe–O bond distances ranging from 2.12–2.27 Å. In the seventeenth Fe+2.05+ site, Fe+2.05+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 1–10°. There are a spread of Fe–O bond distances ranging from 2.08–2.33 Å. In the eighteenth Fe+2.05+ site, Fe+2.05+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 2–5°. There are a spread of Fe–O bond distances ranging from 2.13–2.21 Å. In the nineteenth Fe+2.05+ site, Fe+2.05+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. There are a spread of Fe–O bond distances ranging from 2.06–2.28 Å. There are twenty inequivalent O2- sites. In the first O2- site, O2- is bonded to six Fe+2.05+ atoms to form OFe6 octahedra that share corners with six OFe6 octahedra, edges with nine OFe6 octahedra, and edges with three OFe5 square pyramids. The corner-sharing octahedra tilt angles range from 2–7°. In the second O2- site, O2- is bonded to six Fe+2.05+ atoms to form OFe6 octahedra that share corners with five OFe6 octahedra, a cornercorner with one OFe5 square pyramid, edges with eleven OFe6 octahedra, and an edgeedge with one OFe5 square pyramid. The corner-sharing octahedra tilt angles range from 1–6°. In the third O2- site, O2- is bonded to six Fe+2.05+ atoms to form OFe6 octahedra that share corners with five OFe6 octahedra, a cornercorner with one OFe5 square pyramid, edges with eleven OFe6 octahedra, and an edgeedge with one OFe5 square pyramid. The corner-sharing octahedra tilt angles range from 2–6°. In the fourth O2- site, O2- is bonded to six Fe+2.05+ atoms to form OFe6 octahedra that share corners with five OFe6 octahedra, a cornercorner with one OFe5 square pyramid, edges with eleven OFe6 octahedra, and an edgeedge with one OFe5 square pyramid. The corner-sharing octahedra tilt angles range from 3–6°. In the fifth O2- site, O2- is bonded to six Fe+2.05+ atoms to form OFe6 octahedra that share corners with five OFe6 octahedra, a cornercorner with one OFe5 square pyramid, edges with eleven OFe6 octahedra, and an edgeedge with one OFe5 square pyramid. The corner-sharing octahedra tilt angles range from 3–7°. In the sixth O2- site, O2- is bonded to five Fe+2.05+ atoms to form OFe5 square pyramids that share corners with five OFe6 octahedra, corners with four OFe5 square pyramids, and edges with eight OFe6 octahedra. The corner-sharing octahedra tilt angles range from 4–9°. In the seventh O2- site, O2- is bonded to six Fe+2.05+ atoms to form OFe6 octahedra that share corners with six OFe6 octahedra, edges with nine OFe6 octahedra, and edges with three OFe5 square pyramids. The corner-sharing octahedra tilt angles range from 2–7°. In the eighth O2- site, O2- is bonded to five Fe+2.05+ atoms to form OFe5 square pyramids that share corners with five OFe6 octahedra, corners with four OFe5 square pyramids, and edges with eight OFe6 octahedra. The corner-sharing octahedra tilt angles range from 2–9°. In the ninth O2- site, O2- is bonded to six Fe+2.05+ atoms to form OFe6 octahedra that share corners with five OFe6 octahedra, a cornercorner with one OFe5 square pyramid, edges with eleven OFe6 octahedra, and an edgeedge with one OFe5 square pyramid. The corner-sharing octahedra tilt angles range from 1–5°. In the tenth O2- site, O2- is bonded to six Fe+2.05+ atoms to form OFe6 octahedra that share corners with six OFe6 octahedra, edges with nine OFe6 octahedra, and edges with three OFe5 square pyramids. The corner-sharing octahedra tilt angles range from 1–7°. In the eleventh O2- site, O2- is bonded to six Fe+2.05+ atoms to form OFe6 octahedra that share corners with four OFe6 octahedra, corners with two OFe5 square pyramids, edges with eleven OFe6 octahedra, and an edgeedge with one OFe5 square pyramid. The corner-sharing octahedra tilt angles range from 1–4°. In the twelfth O2- site, O2- is bonded to six Fe+2.05+ atoms to form OFe6 octahedra that share corners with five OFe6 octahedra, a cornercorner with one OFe5 square pyramid, edges with eleven OFe6 octahedra, and an edgeedge with one OFe5 square pyramid. The corner-sharing octahedra tilt angles range from 1–5°. In the thirteenth O2- site, O2- is bonded to six Fe+2.05+ atoms to form OFe6 octahedra that share corners with five OFe6 octahedra, a cornercorner with one OFe5 square pyramid, edges with eleven OFe6 octahedra, and an edgeedge with one OFe5 square pyramid. The corner-sharing octahedra tilt angles range from 1–6°. In the fourteenth O2- site, O2- is bonded to six Fe+2.05+ atoms to form OFe6 octahedra that share corners with five OFe6 octahedra, a cornercorner with one OFe5 square pyramid, edges with eleven OFe6 octahedra, and an edgeedge with one OFe5 square pyramid. The corner-sharing octahedra tilt angles range from 3–6°. In the fifteenth O2- site, O2- is bonded to six Fe+2.05+ atoms to form OFe6 octahedra that share corners with six OFe6 octahedra, edges with nine OFe6 octahedra, and edges with three OFe5 square pyramids. The corner-sharing octahedra tilt angles range from 2–7°. In the sixteenth O2- site, O2- is bonded to six Fe+2.05+ atoms to form OFe6 octahedra that share corners with five OFe6 octahedra, a cornercorner with one OFe5 square pyramid, edges with eleven OFe6 octahedra, and an edgeedge with one OFe5 square pyramid. The corner-sharing octahedra tilt angles range from 1–5°. In the seventeenth O2- site, O2- is bonded to six Fe+2.05+ atoms to form OFe6 octahedra that share corners with four OFe6 octahedra, corners with two OFe5 square pyramids, edges with eleven OFe6 octahedra, and an edgeedge with one OFe5 square pyramid. The corner-sharing octahedra tilt angles range from 1–5°. In the eighteenth O2- site, O2- is bonded to six Fe+2.05+ atoms to form OFe6 octahedra that share corners with five OFe6 octahedra, a cornercorner with one OFe5 square pyramid, edges with eleven OFe6 octahedra, and an edgeedge with one OFe5 square pyramid. The corner-sharing octahedra tilt angles range from 1–7°. In the nineteenth O2- site, O2- is bonded to five Fe+2.05+ atoms to form OFe5 square pyramids that share corners with five OFe6 octahedra, corners with four OFe5 square pyramids, and edges with eight OFe6 octahedra. The corner-sharing octahedra tilt angles range from 2–9°. In the twentieth O2- site, O2- is bonded to six Fe+2.05+ atoms to form OFe6 octahedra that share corners with four OFe6 octahedra, corners with two equivalent OFe5 square pyramids, and edges with twelve OFe6 octahedra. The corner-sharing octahedra tilt angles range from 1–3°.