Materials Data on Fe13O19 by Materials Project

Abstract

Fe13O19 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are seven inequivalent Fe+2.92+ sites. In the first Fe+2.92+ site, Fe+2.92+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with two equivalent FeO7 pentagonal bipyramids, and edges with three equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Fe–O bond distances ranging from 1.94–2.07 Å. In the second Fe+2.92+ site, Fe+2.92+ is bonded to seven O2- atoms to form distorted FeO7 pentagonal bipyramids that share corners with two equivalent FeO6 octahedra and edges with six FeO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 49°. There are a spread of Fe–O bond distances ranging from 2.00–2.15 Å. In the third Fe+2.92+ site, Fe+2.92+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Fe–O bond distances ranging from 2.09–2.25 Å. In the fourth Fe+2.92+ site, Fe+2.92+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Fe–O bond distances ranging from 2.00–2.55 Å. In the fifth Fe+2.92+ site, Fe+2.92+ is bonded to seven O2- atoms to form distorted FeO7 pentagonal bipyramids that share corners with two equivalent FeO6 octahedra, edges with two equivalent FeO7 pentagonal bipyramids, and faces with two equivalent FeO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 69°. There are a spread of Fe–O bond distances ranging from 2.09–2.20 Å. In the sixth Fe+2.92+ site, Fe+2.92+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four equivalent FeO7 pentagonal bipyramids and edges with two equivalent FeO6 octahedra. All Fe–O bond lengths are 2.00 Å. In the seventh Fe+2.92+ site, Fe+2.92+ is bonded in a 5-coordinate geometry to eight O2- atoms. There are a spread of Fe–O bond distances ranging from 2.10–2.64 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to five Fe+2.92+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to five Fe+2.92+ atoms. In the third O2- site, O2- is bonded to five Fe+2.92+ atoms to form a mixture of distorted edge and corner-sharing OFe5 square pyramids. In the fourth O2- site, O2- is bonded to five Fe+2.92+ atoms to form a mixture of distorted edge and corner-sharing OFe5 square pyramids. In the fifth O2- site, O2- is bonded to five Fe+2.92+ atoms to form distorted OFe5 trigonal bipyramids that share corners with four OFe5 square pyramids, a cornercorner with one OFe5 trigonal bipyramid, corners with two equivalent OFe4 trigonal pyramids, an edgeedge with one OFe5 square pyramid, edges with two equivalent OFe5 trigonal bipyramids, and edges with two equivalent OFe4 trigonal pyramids. In the sixth O2- site, O2- is bonded to four Fe+2.92+ atoms to form distorted OFe4 trigonal pyramids that share corners with four OFe5 trigonal bipyramids, corners with four equivalent OFe4 trigonal pyramids, edges with two equivalent OFe5 trigonal bipyramids, and an edgeedge with one OFe4 trigonal pyramid. In the seventh O2- site, O2- is bonded in a square co-planar geometry to four equivalent Fe+2.92+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to five Fe+2.92+ atoms. In the ninth O2- site, O2- is bonded to five Fe+2.92+ atoms to form distorted OFe5 trigonal bipyramids that share corners with four equivalent OFe5 square pyramids, corners with two equivalent OFe4 trigonal pyramids, an edgeedge with one OFe5 square pyramid, and edges with four equivalent OFe5 trigonal bipyramids. In the tenth O2- site, O2- is bonded in a 5-coordinate geometry to five Fe+2.92+ atoms.