skip to main content
DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on Fe13O14 by Materials Project

Abstract

Fe13O14 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are three inequivalent Fe+2.15+ sites. In the first Fe+2.15+ site, Fe+2.15+ is bonded to six equivalent O2- atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles are 5°. All Fe–O bond lengths are 2.08 Å. In the second Fe+2.15+ site, Fe+2.15+ 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 5–11°. There are a spread of Fe–O bond distances ranging from 2.10–2.28 Å. In the third Fe+2.15+ site, Fe+2.15+ 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 8–11°. There are a spread of Fe–O bond distances ranging from 2.09–2.23 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to six Fe+2.15+ atoms to form OFe6 octahedra that share corners with three equivalent OFe6 octahedra, corners with three equivalent OFe5 square pyramids, edges with six equivalent OFe6 octahedra, and edges with six equivalent OFe5 square pyramids. The corner-sharing octahedral tilt angles are 11°. In the secondmore » O2- site, O2- is bonded to five Fe+2.15+ atoms to form OFe5 square pyramids that share corners with three OFe6 octahedra, corners with six equivalent OFe5 square pyramids, edges with seven OFe6 octahedra, and an edgeedge with one OFe5 square pyramid. The corner-sharing octahedra tilt angles range from 7–8°. In the third O2- site, O2- is bonded to six Fe+2.15+ atoms to form OFe6 octahedra that share corners with four OFe6 octahedra, corners with two equivalent OFe5 square pyramids, edges with seven OFe6 octahedra, and edges with five equivalent OFe5 square pyramids. The corner-sharing octahedra tilt angles range from 0–11°.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-705414
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; Fe13O14; Fe-O
OSTI Identifier:
1285923
DOI:
10.17188/1285923

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Fe13O14 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1285923.
Persson, Kristin, & Project, Materials. Materials Data on Fe13O14 by Materials Project. United States. doi:10.17188/1285923.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Fe13O14 by Materials Project". United States. doi:10.17188/1285923. https://www.osti.gov/servlets/purl/1285923. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1285923,
title = {Materials Data on Fe13O14 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Fe13O14 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are three inequivalent Fe+2.15+ sites. In the first Fe+2.15+ site, Fe+2.15+ is bonded to six equivalent O2- atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles are 5°. All Fe–O bond lengths are 2.08 Å. In the second Fe+2.15+ site, Fe+2.15+ 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 5–11°. There are a spread of Fe–O bond distances ranging from 2.10–2.28 Å. In the third Fe+2.15+ site, Fe+2.15+ 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 8–11°. There are a spread of Fe–O bond distances ranging from 2.09–2.23 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to six Fe+2.15+ atoms to form OFe6 octahedra that share corners with three equivalent OFe6 octahedra, corners with three equivalent OFe5 square pyramids, edges with six equivalent OFe6 octahedra, and edges with six equivalent OFe5 square pyramids. The corner-sharing octahedral tilt angles are 11°. In the second O2- site, O2- is bonded to five Fe+2.15+ atoms to form OFe5 square pyramids that share corners with three OFe6 octahedra, corners with six equivalent OFe5 square pyramids, edges with seven OFe6 octahedra, and an edgeedge with one OFe5 square pyramid. The corner-sharing octahedra tilt angles range from 7–8°. In the third O2- site, O2- is bonded to six Fe+2.15+ atoms to form OFe6 octahedra that share corners with four OFe6 octahedra, corners with two equivalent OFe5 square pyramids, edges with seven OFe6 octahedra, and edges with five equivalent OFe5 square pyramids. The corner-sharing octahedra tilt angles range from 0–11°.},
doi = {10.17188/1285923},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

Dataset:

Save / Share: