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Title: Materials Data on Li2Fe2Si8O19 by Materials Project

Abstract

Li2Fe2Si8O19 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.07–2.67 Å. Fe2+ is bonded to four O2- atoms to form distorted FeO4 trigonal pyramids that share corners with four SiO4 tetrahedra and corners with two equivalent FeO4 trigonal pyramids. There are two shorter (2.01 Å) and two longer (2.07 Å) Fe–O bond lengths. There are four inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.64 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.64 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two SiO4 tetrahedra and corners with three equivalent FeO4 trigonal pyramids. There are a spread of Si–O bond distances ranging from 1.60–1.68 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedramore » that share corners with three SiO4 tetrahedra and a cornercorner with one FeO4 trigonal pyramid. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the second O2- site, O2- is bonded in a distorted tetrahedral geometry to two equivalent Li1+ and two equivalent Si4+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Si4+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two Si4+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe2+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Fe2+ and one Si4+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Fe2+, and one Si4+ atom. In the tenth O2- site, O2- is bonded in a linear geometry to two Si4+ atoms.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-765416
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; Li2Fe2Si8O19; Fe-Li-O-Si
OSTI Identifier:
1296027
DOI:
10.17188/1296027

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Li2Fe2Si8O19 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1296027.
Persson, Kristin, & Project, Materials. Materials Data on Li2Fe2Si8O19 by Materials Project. United States. doi:10.17188/1296027.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Li2Fe2Si8O19 by Materials Project". United States. doi:10.17188/1296027. https://www.osti.gov/servlets/purl/1296027. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1296027,
title = {Materials Data on Li2Fe2Si8O19 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Li2Fe2Si8O19 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.07–2.67 Å. Fe2+ is bonded to four O2- atoms to form distorted FeO4 trigonal pyramids that share corners with four SiO4 tetrahedra and corners with two equivalent FeO4 trigonal pyramids. There are two shorter (2.01 Å) and two longer (2.07 Å) Fe–O bond lengths. There are four inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.64 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.64 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two SiO4 tetrahedra and corners with three equivalent FeO4 trigonal pyramids. There are a spread of Si–O bond distances ranging from 1.60–1.68 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three SiO4 tetrahedra and a cornercorner with one FeO4 trigonal pyramid. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the second O2- site, O2- is bonded in a distorted tetrahedral geometry to two equivalent Li1+ and two equivalent Si4+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Si4+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two Si4+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe2+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Fe2+ and one Si4+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Fe2+, and one Si4+ atom. In the tenth O2- site, O2- is bonded in a linear geometry to two Si4+ atoms.},
doi = {10.17188/1296027},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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