Materials Data on Fe15O16 by Materials Project
Fe15O16 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are fifteen inequivalent Fe+2.13+ sites. In the first Fe+2.13+ site, Fe+2.13+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Fe–O bond distances ranging from 2.00–2.74 Å. In the second Fe+2.13+ site, Fe+2.13+ is bonded to four O2- atoms to form corner-sharing FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–66°. There are a spread of Fe–O bond distances ranging from 1.91–2.06 Å. In the third Fe+2.13+ site, Fe+2.13+ 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 4–10°. There are a spread of Fe–O bond distances ranging from 2.06–2.36 Å. In the fourth Fe+2.13+ site, Fe+2.13+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Fe–O bond distances ranging from 2.02–2.72 Å. In the fifth Fe+2.13+ site, Fe+2.13+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with two equivalent FeO4 tetrahedra, and edges with eight FeO6 octahedra. The corner-sharing octahedra tilt angles range from 11–13°. There are a spread of Fe–O bond distances ranging from 2.08–2.28 Å. In the sixth Fe+2.13+ site, Fe+2.13+ 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 5–10°. There are a spread of Fe–O bond distances ranging from 2.12–2.33 Å. In the seventh Fe+2.13+ site, Fe+2.13+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with two equivalent FeO4 tetrahedra, and edges with eight FeO6 octahedra. The corner-sharing octahedra tilt angles range from 3–5°. There are a spread of Fe–O bond distances ranging from 2.07–2.29 Å. In the eighth Fe+2.13+ site, Fe+2.13+ 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 3–9°. There are a spread of Fe–O bond distances ranging from 2.11–2.33 Å. In the ninth Fe+2.13+ site, Fe+2.13+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four equivalent FeO6 octahedra, a cornercorner with one FeO4 tetrahedra, and edges with ten FeO6 octahedra. The corner-sharing octahedra tilt angles range from 4–5°. There are a spread of Fe–O bond distances ranging from 2.12–2.40 Å. In the tenth Fe+2.13+ site, Fe+2.13+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four equivalent FeO6 octahedra, a cornercorner with one FeO4 tetrahedra, and edges with ten FeO6 octahedra. The corner-sharing octahedra tilt angles range from 4–7°. There are a spread of Fe–O bond distances ranging from 2.13–2.32 Å. In the eleventh Fe+2.13+ site, Fe+2.13+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four equivalent FeO6 octahedra, a cornercorner with one FeO4 tetrahedra, and edges with ten FeO6 octahedra. The corner-sharing octahedra tilt angles range from 5–8°. There are a spread of Fe–O bond distances ranging from 2.14–2.32 Å. In the twelfth Fe+2.13+ site, Fe+2.13+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four equivalent FeO6 octahedra, a cornercorner with one FeO4 tetrahedra, and edges with ten FeO6 octahedra. The corner-sharing octahedra tilt angles range from 3–9°. There are a spread of Fe–O bond distances ranging from 2.13–2.36 Å. In the thirteenth Fe+2.13+ site, Fe+2.13+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with two equivalent FeO4 tetrahedra, and edges with eight FeO6 octahedra. The corner-sharing octahedra tilt angles range from 7–10°. There are a spread of Fe–O bond distances ranging from 2.02–2.18 Å. In the fourteenth Fe+2.13+ site, Fe+2.13+ 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 4–13°. There are a spread of Fe–O bond distances ranging from 2.07–2.29 Å. In the fifteenth Fe+2.13+ site, Fe+2.13+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with two equivalent FeO4 tetrahedra, and edges with eight FeO6 octahedra. The corner-sharing octahedra tilt angles range from 5–10°. There are a spread of Fe–O bond distances ranging from 2.07–2.29 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded to six Fe+2.13+ atoms to form distorted OFe6 octahedra that share corners with two equivalent OFe6 octahedra, corners with five OFe5 square pyramids, edges with three OFe6 octahedra, edges with three OFe5 square pyramids, and a faceface with one OFe6 octahedra. The corner-sharing octahedra tilt angles range from 2–27°. In the second O2- site, O2- is bonded to six Fe+2.13+ atoms to form OFe6 octahedra that share corners with six OFe5 square pyramids, edges with eight OFe6 octahedra, and edges with three OFe5 square pyramids. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to five Fe+2.13+ atoms. In the fourth O2- site, O2- is bonded to six Fe+2.13+ atoms to form OFe6 octahedra that share corners with four equivalent OFe6 octahedra, corners with two equivalent OFe5 square pyramids, edges with six OFe6 octahedra, and edges with five OFe5 square pyramids. The corner-sharing octahedra tilt angles range from 2–4°. In the fifth O2- site, O2- is bonded to six Fe+2.13+ atoms to form OFe6 octahedra that share corners with six OFe6 octahedra, edges with six OFe6 octahedra, and edges with five OFe5 square pyramids. The corner-sharing octahedra tilt angles range from 2–25°. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to five Fe+2.13+ atoms. In the seventh O2- site, O2- is bonded to six Fe+2.13+ atoms to form distorted OFe6 octahedra that share corners with two equivalent OFe6 octahedra, corners with five OFe5 square pyramids, edges with three OFe6 octahedra, edges with three OFe5 square pyramids, and a faceface with one OFe6 octahedra. The corner-sharing octahedra tilt angles range from 3–25°. In the eighth O2- site, O2- is bonded to five Fe+2.13+ atoms to form OFe5 square pyramids that share corners with three OFe6 octahedra, corners with two OFe5 square pyramids, edges with five OFe6 octahedra, and edges with three OFe5 square pyramids. The corner-sharing octahedra tilt angles range from 6–87°. In the ninth O2- site, O2- is bonded to six Fe+2.13+ atoms to form OFe6 octahedra that share corners with six OFe5 square pyramids, edges with eight OFe6 octahedra, and edges with three OFe5 square pyramids. In the tenth O2- site, O2- is bonded to five Fe+2.13+ atoms to form OFe5 square pyramids that share corners with five OFe6 octahedra, corners with two OFe5 square pyramids, edges with four OFe6 octahedra, and edges with three OFe5 square pyramids. The corner-sharing octahedra tilt angles range from 1–23°. In the eleventh O2- site, O2- is bonded to six Fe+2.13+ atoms to form OFe6 octahedra that share corners with four equivalent OFe6 octahedra, corners with two equivalent OFe5 square pyramids, edges with six OFe6 octahedra, and edges with five OFe5 square pyramids. The corner-sharing octahedra tilt angles range from 2–4°. In the twelfth O2- site, O2- is bonded to five Fe+2.13+ atoms to form OFe5 square pyramids that share corners with three OFe6 octahedra, corners with two OFe5 square pyramids, edges with five OFe6 octahedra, and edges with three OFe5 square pyramids. The corner-sharing octahedra tilt angles range from 10–82°. In the thirteenth O2- site, O2- is bonded to five Fe+2.13+ atoms to form OFe5 square pyramids that share corners with five OFe6 octahedra, corners with two OFe5 square pyramids, edges with four OFe6 octahedra, and edges with three OFe5 square pyramids. The corner-sharing octahedra tilt angles range from 2–23°. In the fourteenth O2- site, O2- is bonded to five Fe+2.13+ atoms to form OFe5 square pyramids that share corners with five OFe6 octahedra, corners with two OFe5 square pyramids, edges with seven OFe6 octahedra, and an edgeedge with one OFe5 square pyramid. The corner-sharing octahedra tilt angles range from 1–84°. In the fifteenth O2- site, O2- is bonded to five Fe+2.13+ atoms to form OFe5 square pyramids that share corners with five OFe6 octahedra, corners with two OFe5 square pyramids, edges with seven OFe6 octahedra, and an edgeedge with one OFe5 square pyramid. The corner-sharing octahedra tilt angles range from 2–87°. In the sixteenth O2- site, O2- is bonded to six Fe+2.13+ atoms to form OFe6 octahedra that share corners with six OFe6 octahedra, edges with six OFe6 octahedra, and edges with five OFe5 square pyramids. The corner-sharing octahedra tilt angles range from 2–27°.