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Title: Materials Data on LiFe(SiO3)2 by Materials Project

Abstract

LiFeSi2O6 is Esseneite structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.07–2.55 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent SiO4 tetrahedra and edges with two equivalent FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.94–2.18 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three equivalent FeO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–60°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+ and two equivalent Si4+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two equivalent Fe3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Fe3+, and one Si4+ atom.

Publication Date:
Other Number(s):
mp-510708
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; LiFe(SiO3)2; Fe-Li-O-Si
OSTI Identifier:
1263060
DOI:
https://doi.org/10.17188/1263060

Citation Formats

The Materials Project. Materials Data on LiFe(SiO3)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1263060.
The Materials Project. Materials Data on LiFe(SiO3)2 by Materials Project. United States. doi:https://doi.org/10.17188/1263060
The Materials Project. 2020. "Materials Data on LiFe(SiO3)2 by Materials Project". United States. doi:https://doi.org/10.17188/1263060. https://www.osti.gov/servlets/purl/1263060. Pub date:Fri Jul 17 00:00:00 EDT 2020
@article{osti_1263060,
title = {Materials Data on LiFe(SiO3)2 by Materials Project},
author = {The Materials Project},
abstractNote = {LiFeSi2O6 is Esseneite structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.07–2.55 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent SiO4 tetrahedra and edges with two equivalent FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.94–2.18 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three equivalent FeO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–60°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+ and two equivalent Si4+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two equivalent Fe3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Fe3+, and one Si4+ atom.},
doi = {10.17188/1263060},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}