Materials Data on FeO by Materials Project

Dataset · Tue May 05 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1744245· OSTI ID:1744245

FeO is Molybdenum Carbide MAX Phase-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to six O2- atoms to form a mixture of edge, corner, and face-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 46–49°. There are a spread of Fe–O bond distances ranging from 2.15–2.25 Å. In the second Fe2+ site, Fe2+ is bonded to six O2- atoms to form a mixture of edge, corner, and face-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 46–49°. There are a spread of Fe–O bond distances ranging from 2.15–2.27 Å. In the third Fe2+ site, Fe2+ is bonded to six O2- atoms to form a mixture of edge, corner, and face-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 46–49°. There are a spread of Fe–O bond distances ranging from 2.15–2.25 Å. In the fourth Fe2+ site, Fe2+ is bonded to six O2- atoms to form a mixture of edge, corner, and face-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 46–49°. There are a spread of Fe–O bond distances ranging from 2.14–2.27 Å. In the fifth Fe2+ site, Fe2+ is bonded to six O2- atoms to form a mixture of edge, corner, and face-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 46–49°. There are a spread of Fe–O bond distances ranging from 2.14–2.26 Å. In the sixth Fe2+ site, Fe2+ is bonded to six O2- atoms to form a mixture of edge, corner, and face-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 46–49°. There are a spread of Fe–O bond distances ranging from 2.16–2.25 Å. In the seventh Fe2+ site, Fe2+ is bonded to six O2- atoms to form a mixture of edge, corner, and face-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 46–49°. There are a spread of Fe–O bond distances ranging from 2.14–2.26 Å. In the eighth Fe2+ site, Fe2+ is bonded to six O2- atoms to form a mixture of edge, corner, and face-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 45–49°. There are a spread of Fe–O bond distances ranging from 2.15–2.28 Å. In the ninth Fe2+ site, Fe2+ is bonded to six O2- atoms to form a mixture of edge, corner, and face-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 46–49°. There are a spread of Fe–O bond distances ranging from 2.14–2.26 Å. In the tenth Fe2+ site, Fe2+ is bonded to six O2- atoms to form a mixture of edge, corner, and face-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 46–49°. There are a spread of Fe–O bond distances ranging from 2.15–2.31 Å. In the eleventh Fe2+ site, Fe2+ is bonded to six O2- atoms to form a mixture of edge, corner, and face-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 46–49°. There are a spread of Fe–O bond distances ranging from 2.12–2.27 Å. In the twelfth Fe2+ site, Fe2+ is bonded to six O2- atoms to form a mixture of edge, corner, and face-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 45–49°. There are a spread of Fe–O bond distances ranging from 2.16–2.26 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded to six Fe2+ atoms to form a mixture of distorted edge and corner-sharing OFe6 pentagonal pyramids. In the second O2- site, O2- is bonded in a 6-coordinate geometry to six Fe2+ atoms. In the third O2- site, O2- is bonded to six Fe2+ atoms to form a mixture of distorted edge and corner-sharing OFe6 pentagonal pyramids. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to six Fe2+ atoms. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to six Fe2+ atoms. In the sixth O2- site, O2- is bonded to six Fe2+ atoms to form a mixture of distorted edge and corner-sharing OFe6 pentagonal pyramids. In the seventh O2- site, O2- is bonded to six Fe2+ atoms to form a mixture of distorted edge and corner-sharing OFe6 pentagonal pyramids. In the eighth O2- site, O2- is bonded to six Fe2+ atoms to form a mixture of distorted edge and corner-sharing OFe6 pentagonal pyramids. In the ninth O2- site, O2- is bonded in a 6-coordinate geometry to six Fe2+ atoms. In the tenth O2- site, O2- is bonded in a 6-coordinate geometry to six Fe2+ atoms. In the eleventh O2- site, O2- is bonded to six Fe2+ atoms to form a mixture of distorted edge and corner-sharing OFe6 pentagonal pyramids. In the twelfth O2- site, O2- is bonded to six Fe2+ atoms to form a mixture of distorted edge and corner-sharing OFe6 pentagonal pyramids.

• 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: 1744245
• Report Number(s): mp-1178247
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Fe-O
FeO
crystal structure