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Title: Materials Data on Fe8O9 by Materials Project

Abstract

Fe8O9 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Fe+2.25+ sites. In the first Fe+2.25+ site, Fe+2.25+ 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 0–10°. There are a spread of Fe–O bond distances ranging from 2.15–2.23 Å. In the second Fe+2.25+ site, Fe+2.25+ 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 0–13°. There are a spread of Fe–O bond distances ranging from 2.13–2.25 Å. In the third Fe+2.25+ site, Fe+2.25+ 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 4–12°. There are a spread of Fe–O bond distances ranging from 2.06–2.11 Å. In the fourth Fe+2.25+ site, Fe+2.25+ 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 0–13°. There are a spread of Fe–O bond distances ranging from 2.12–2.26 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bondedmore » to five Fe+2.25+ atoms to form OFe5 square pyramids that share corners with two OFe6 octahedra, corners with seven OFe5 square pyramids, edges with four OFe6 octahedra, and edges with four OFe5 square pyramids. The corner-sharing octahedral tilt angles are 3°. In the second O2- site, O2- is bonded to five Fe+2.25+ atoms to form OFe5 square pyramids that share corners with two equivalent OFe6 octahedra, corners with seven OFe5 square pyramids, edges with five OFe6 octahedra, and edges with three OFe5 square pyramids. The corner-sharing octahedra tilt angles range from 5–9°. In the third O2- site, O2- is bonded to six Fe+2.25+ atoms to form OFe6 octahedra that share a cornercorner with one OFe6 octahedra, corners with five OFe5 square pyramids, edges with four OFe6 octahedra, and edges with eight OFe5 square pyramids. The corner-sharing octahedral tilt angles are 8°. In the fourth O2- site, O2- is bonded to five Fe+2.25+ atoms to form OFe5 square pyramids that share corners with three OFe6 octahedra, corners with six OFe5 square pyramids, edges with three OFe6 octahedra, and edges with five OFe5 square pyramids. The corner-sharing octahedra tilt angles range from 6–10°. In the fifth O2- site, O2- is bonded to six Fe+2.25+ atoms to form OFe6 octahedra that share corners with two equivalent OFe6 octahedra, corners with four OFe5 square pyramids, edges with four equivalent OFe6 octahedra, and edges with eight OFe5 square pyramids. The corner-sharing octahedral tilt angles are 8°.« less

Publication Date:
Other Number(s):
mp-763787
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
Research Org.:
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Fe8O9; Fe-O
OSTI Identifier:
1293887
DOI:
https://doi.org/10.17188/1293887

Citation Formats

The Materials Project. Materials Data on Fe8O9 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1293887.
The Materials Project. Materials Data on Fe8O9 by Materials Project. United States. doi:https://doi.org/10.17188/1293887
The Materials Project. 2020. "Materials Data on Fe8O9 by Materials Project". United States. doi:https://doi.org/10.17188/1293887. https://www.osti.gov/servlets/purl/1293887. Pub date:Sat Jul 18 00:00:00 EDT 2020
@article{osti_1293887,
title = {Materials Data on Fe8O9 by Materials Project},
author = {The Materials Project},
abstractNote = {Fe8O9 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Fe+2.25+ sites. In the first Fe+2.25+ site, Fe+2.25+ 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 0–10°. There are a spread of Fe–O bond distances ranging from 2.15–2.23 Å. In the second Fe+2.25+ site, Fe+2.25+ 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 0–13°. There are a spread of Fe–O bond distances ranging from 2.13–2.25 Å. In the third Fe+2.25+ site, Fe+2.25+ 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 4–12°. There are a spread of Fe–O bond distances ranging from 2.06–2.11 Å. In the fourth Fe+2.25+ site, Fe+2.25+ 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 0–13°. There are a spread of Fe–O bond distances ranging from 2.12–2.26 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to five Fe+2.25+ atoms to form OFe5 square pyramids that share corners with two OFe6 octahedra, corners with seven OFe5 square pyramids, edges with four OFe6 octahedra, and edges with four OFe5 square pyramids. The corner-sharing octahedral tilt angles are 3°. In the second O2- site, O2- is bonded to five Fe+2.25+ atoms to form OFe5 square pyramids that share corners with two equivalent OFe6 octahedra, corners with seven OFe5 square pyramids, edges with five OFe6 octahedra, and edges with three OFe5 square pyramids. The corner-sharing octahedra tilt angles range from 5–9°. In the third O2- site, O2- is bonded to six Fe+2.25+ atoms to form OFe6 octahedra that share a cornercorner with one OFe6 octahedra, corners with five OFe5 square pyramids, edges with four OFe6 octahedra, and edges with eight OFe5 square pyramids. The corner-sharing octahedral tilt angles are 8°. In the fourth O2- site, O2- is bonded to five Fe+2.25+ atoms to form OFe5 square pyramids that share corners with three OFe6 octahedra, corners with six OFe5 square pyramids, edges with three OFe6 octahedra, and edges with five OFe5 square pyramids. The corner-sharing octahedra tilt angles range from 6–10°. In the fifth O2- site, O2- is bonded to six Fe+2.25+ atoms to form OFe6 octahedra that share corners with two equivalent OFe6 octahedra, corners with four OFe5 square pyramids, edges with four equivalent OFe6 octahedra, and edges with eight OFe5 square pyramids. The corner-sharing octahedral tilt angles are 8°.},
doi = {10.17188/1293887},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}