Materials Data on Fe3BO5 by Materials Project
Fe3BO5 crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. there are five inequivalent Fe+2.33+ sites. In the first Fe+2.33+ site, Fe+2.33+ 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 61–66°. There are a spread of Fe–O bond distances ranging from 2.00–2.27 Å. In the second Fe+2.33+ site, Fe+2.33+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles are 19°. There are two shorter (2.12 Å) and four longer (2.17 Å) Fe–O bond lengths. In the third Fe+2.33+ site, Fe+2.33+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles are 19°. There are four shorter (2.07 Å) and two longer (2.08 Å) Fe–O bond lengths. In the fourth Fe+2.33+ site, Fe+2.33+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles are 66°. There are two shorter (2.08 Å) and four longer (2.25 Å) Fe–O bond lengths. In the fifth Fe+2.33+ site, Fe+2.33+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles are 61°. There are four shorter (2.05 Å) and two longer (2.11 Å) Fe–O bond lengths. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.38–1.40 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Fe+2.33+ and one B3+ atom. In the second O2- site, O2- is bonded to four Fe+2.33+ atoms to form OFe4 tetrahedra that share a cornercorner with one OFe5 square pyramid, corners with five equivalent OFe4 tetrahedra, and an edgeedge with one OFe4 tetrahedra. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Fe+2.33+ and one B3+ atom. In the fourth O2- site, O2- is bonded to five Fe+2.33+ atoms to form OFe5 square pyramids that share corners with four equivalent OFe5 square pyramids, a cornercorner with one OFe4 tetrahedra, and edges with four equivalent OFe5 square pyramids. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Fe+2.33+ and one B3+ atom.