Materials Data on Fe4O5 by Materials Project

Dataset · Sat May 02 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1699124· OSTI ID:1699124

Fe4O5 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are three inequivalent Fe+2.50+ sites. In the first Fe+2.50+ site, Fe+2.50+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles are 14°. There are four shorter (2.03 Å) and two longer (2.07 Å) Fe–O bond lengths. In the second Fe+2.50+ site, Fe+2.50+ 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 14–67°. There are a spread of Fe–O bond distances ranging from 2.06–2.22 Å. In the third Fe+2.50+ site, Fe+2.50+ is bonded to six O2- atoms to form a mixture of distorted edge, face, and corner-sharing FeO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 30–67°. There are two shorter (2.07 Å) and four longer (2.13 Å) Fe–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four Fe+2.50+ atoms to form OFe4 tetrahedra that share corners with six equivalent OFe5 square pyramids, corners with two equivalent OFe4 tetrahedra, corners with eight equivalent OFe5 trigonal bipyramids, and edges with two equivalent OFe5 trigonal bipyramids. In the second O2- site, O2- is bonded to five Fe+2.50+ atoms to form OFe5 square pyramids that share corners with two equivalent OFe5 square pyramids, corners with three equivalent OFe4 tetrahedra, corners with four equivalent OFe5 trigonal bipyramids, edges with five equivalent OFe5 square pyramids, and edges with three equivalent OFe5 trigonal bipyramids. In the third O2- site, O2- is bonded to five Fe+2.50+ atoms to form distorted OFe5 trigonal bipyramids that share corners with four equivalent OFe5 square pyramids, corners with four equivalent OFe4 tetrahedra, corners with three equivalent OFe5 trigonal bipyramids, edges with three equivalent OFe5 square pyramids, an edgeedge with one OFe4 tetrahedra, and edges with three equivalent OFe5 trigonal bipyramids.

• Research Organization: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
• Contributing Organization: The Materials Project; MIT; UC Berkeley; Duke; U Louvain
• DOE Contract Number: AC02-05CH11231
• OSTI ID: 1699124
• Report Number(s): mp-1188678
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Fe-O
Fe4O5
crystal structure