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Title: Materials Data on Li3FeO3 by Materials Project

Abstract

Li3FeO3 is Hausmannite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.97–2.64 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with four equivalent FeO4 tetrahedra and edges with two equivalent LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.00–2.25 Å. In the third Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.96–2.04 Å. Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with two equivalent FeO4 tetrahedra and corners with four equivalent LiO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.86–1.96 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to five Li1+ and one Fe3+ atom to form OLi5Fe octahedra that share corners with two equivalent OLi5Fe octahedra, corners with six equivalent OLi3Fe tetrahedra,more » and an edgeedge with one OLi5Fe octahedra. The corner-sharing octahedral tilt angles are 21°. In the second O2- site, O2- is bonded to three Li1+ and one Fe3+ atom to form distorted OLi3Fe tetrahedra that share corners with six equivalent OLi5Fe octahedra and an edgeedge with one OLi3Fe tetrahedra. The corner-sharing octahedra tilt angles range from 50–67°. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four Li1+ and two equivalent Fe3+ atoms.« less

Publication Date:
Other Number(s):
mp-770885
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; Li3FeO3; Fe-Li-O
OSTI Identifier:
1300157
DOI:
10.17188/1300157

Citation Formats

The Materials Project. Materials Data on Li3FeO3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1300157.
The Materials Project. Materials Data on Li3FeO3 by Materials Project. United States. doi:10.17188/1300157.
The Materials Project. 2020. "Materials Data on Li3FeO3 by Materials Project". United States. doi:10.17188/1300157. https://www.osti.gov/servlets/purl/1300157. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1300157,
title = {Materials Data on Li3FeO3 by Materials Project},
author = {The Materials Project},
abstractNote = {Li3FeO3 is Hausmannite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.97–2.64 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with four equivalent FeO4 tetrahedra and edges with two equivalent LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.00–2.25 Å. In the third Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.96–2.04 Å. Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with two equivalent FeO4 tetrahedra and corners with four equivalent LiO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.86–1.96 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to five Li1+ and one Fe3+ atom to form OLi5Fe octahedra that share corners with two equivalent OLi5Fe octahedra, corners with six equivalent OLi3Fe tetrahedra, and an edgeedge with one OLi5Fe octahedra. The corner-sharing octahedral tilt angles are 21°. In the second O2- site, O2- is bonded to three Li1+ and one Fe3+ atom to form distorted OLi3Fe tetrahedra that share corners with six equivalent OLi5Fe octahedra and an edgeedge with one OLi3Fe tetrahedra. The corner-sharing octahedra tilt angles range from 50–67°. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four Li1+ and two equivalent Fe3+ atoms.},
doi = {10.17188/1300157},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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