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Title: Materials Data on Li4Fe3(SiO4)3 by Materials Project

Abstract

Li4Fe3(SiO4)3 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are eight inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.93–2.10 Å. In the second Li1+ site, Li1+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.84–2.06 Å. In the third Li1+ site, Li1+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.89–2.08 Å. In the fourth Li1+ site, Li1+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.95–2.02 Å. In the fifth Li1+ site, Li1+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.95–2.02 Å. In the sixth Li1+ site, Li1+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.89–2.09 Å. In the seventh Li1+ site, Li1+ is bondedmore » in a distorted T-shaped geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.85–2.06 Å. In the eighth Li1+ site, Li1+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.93–2.10 Å. There are six inequivalent Fe+2.67+ sites. In the first Fe+2.67+ site, Fe+2.67+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with four SiO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.87–1.95 Å. In the second Fe+2.67+ site, Fe+2.67+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with four SiO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.85–1.93 Å. In the third Fe+2.67+ site, Fe+2.67+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with four SiO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.95–2.13 Å. In the fourth Fe+2.67+ site, Fe+2.67+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with four SiO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.95–2.13 Å. In the fifth Fe+2.67+ site, Fe+2.67+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with four SiO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.85–1.93 Å. In the sixth Fe+2.67+ site, Fe+2.67+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with four SiO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.87–1.95 Å. There are six inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four FeO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.64–1.66 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four FeO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.68 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four FeO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.70 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four FeO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.70 Å. In the fifth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four FeO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.68 Å. In the sixth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four FeO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.64–1.66 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe+2.67+ and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Fe+2.67+, and one Si4+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Fe+2.67+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Fe+2.67+, and one Si4+ atom. In the fifth O2- site, O2- is bonded to two Li1+, one Fe+2.67+, and one Si4+ atom to form distorted corner-sharing OLi2FeSi tetrahedra. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Fe+2.67+, and one Si4+ atom. In the seventh O2- site, O2- is bonded to two Li1+, one Fe+2.67+, and one Si4+ atom to form corner-sharing OLi2FeSi tetrahedra. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe+2.67+ and one Si4+ atom. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to one Fe+2.67+ and one Si4+ atom. In the tenth O2- site, O2- is bonded to two Li1+, one Fe+2.67+, and one Si4+ atom to form distorted corner-sharing OLi2FeSi tetrahedra. In the eleventh O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Fe+2.67+, and one Si4+ atom. In the twelfth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Fe+2.67+, and one Si4+ atom. In the thirteenth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Fe+2.67+, and one Si4+ atom. In the fourteenth O2- site, O2- is bonded to two Li1+, one Fe+2.67+, and one Si4+ atom to form distorted corner-sharing OLi2FeSi tetrahedra. In the fifteenth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Fe+2.67+, and one Si4+ atom. In the sixteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Fe+2.67+ and one Si4+ atom. In the seventeenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe+2.67+ and one Si4+ atom. In the eighteenth O2- site, O2- is bonded to two Li1+, one Fe+2.67+, and one Si4+ atom to form corner-sharing OLi2FeSi tetrahedra. In the nineteenth O2- site, O2- is bonded to two Li1+, one Fe+2.67+, and one Si4+ atom to form distorted corner-sharing OLi2FeSi tetrahedra. In the twentieth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Fe+2.67+, and one Si4+ atom. In the twenty-first O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Fe+2.67+, and one Si4+ atom. In the twenty-second O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Fe+2.67+, and one Si4+ atom. In the twenty-third O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Fe+2.67+, and one Si4+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe+2.67+ and one Si4+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1177429
DOE Contract Number:  
AC02-05CH11231; EDCBEE
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)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Li4Fe3(SiO4)3; Fe-Li-O-Si
OSTI Identifier:
1747995
DOI:
https://doi.org/10.17188/1747995

Citation Formats

The Materials Project. Materials Data on Li4Fe3(SiO4)3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1747995.
The Materials Project. Materials Data on Li4Fe3(SiO4)3 by Materials Project. United States. doi:https://doi.org/10.17188/1747995
The Materials Project. 2020. "Materials Data on Li4Fe3(SiO4)3 by Materials Project". United States. doi:https://doi.org/10.17188/1747995. https://www.osti.gov/servlets/purl/1747995. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1747995,
title = {Materials Data on Li4Fe3(SiO4)3 by Materials Project},
author = {The Materials Project},
abstractNote = {Li4Fe3(SiO4)3 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are eight inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.93–2.10 Å. In the second Li1+ site, Li1+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.84–2.06 Å. In the third Li1+ site, Li1+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.89–2.08 Å. In the fourth Li1+ site, Li1+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.95–2.02 Å. In the fifth Li1+ site, Li1+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.95–2.02 Å. In the sixth Li1+ site, Li1+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.89–2.09 Å. In the seventh Li1+ site, Li1+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.85–2.06 Å. In the eighth Li1+ site, Li1+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.93–2.10 Å. There are six inequivalent Fe+2.67+ sites. In the first Fe+2.67+ site, Fe+2.67+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with four SiO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.87–1.95 Å. In the second Fe+2.67+ site, Fe+2.67+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with four SiO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.85–1.93 Å. In the third Fe+2.67+ site, Fe+2.67+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with four SiO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.95–2.13 Å. In the fourth Fe+2.67+ site, Fe+2.67+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with four SiO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.95–2.13 Å. In the fifth Fe+2.67+ site, Fe+2.67+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with four SiO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.85–1.93 Å. In the sixth Fe+2.67+ site, Fe+2.67+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with four SiO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.87–1.95 Å. There are six inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four FeO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.64–1.66 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four FeO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.68 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four FeO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.70 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four FeO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.70 Å. In the fifth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four FeO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.68 Å. In the sixth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four FeO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.64–1.66 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe+2.67+ and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Fe+2.67+, and one Si4+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Fe+2.67+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Fe+2.67+, and one Si4+ atom. In the fifth O2- site, O2- is bonded to two Li1+, one Fe+2.67+, and one Si4+ atom to form distorted corner-sharing OLi2FeSi tetrahedra. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Fe+2.67+, and one Si4+ atom. In the seventh O2- site, O2- is bonded to two Li1+, one Fe+2.67+, and one Si4+ atom to form corner-sharing OLi2FeSi tetrahedra. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe+2.67+ and one Si4+ atom. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to one Fe+2.67+ and one Si4+ atom. In the tenth O2- site, O2- is bonded to two Li1+, one Fe+2.67+, and one Si4+ atom to form distorted corner-sharing OLi2FeSi tetrahedra. In the eleventh O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Fe+2.67+, and one Si4+ atom. In the twelfth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Fe+2.67+, and one Si4+ atom. In the thirteenth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Fe+2.67+, and one Si4+ atom. In the fourteenth O2- site, O2- is bonded to two Li1+, one Fe+2.67+, and one Si4+ atom to form distorted corner-sharing OLi2FeSi tetrahedra. In the fifteenth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Fe+2.67+, and one Si4+ atom. In the sixteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Fe+2.67+ and one Si4+ atom. In the seventeenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe+2.67+ and one Si4+ atom. In the eighteenth O2- site, O2- is bonded to two Li1+, one Fe+2.67+, and one Si4+ atom to form corner-sharing OLi2FeSi tetrahedra. In the nineteenth O2- site, O2- is bonded to two Li1+, one Fe+2.67+, and one Si4+ atom to form distorted corner-sharing OLi2FeSi tetrahedra. In the twentieth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Fe+2.67+, and one Si4+ atom. In the twenty-first O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Fe+2.67+, and one Si4+ atom. In the twenty-second O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Fe+2.67+, and one Si4+ atom. In the twenty-third O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Fe+2.67+, and one Si4+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe+2.67+ and one Si4+ atom.},
doi = {10.17188/1747995},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}