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Title: Materials Data on Li4TiFe3O8 by Materials Project

Abstract

Li4TiFe3O8 is Stannite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent TiO4 tetrahedra, corners with four LiO4 tetrahedra, and corners with six FeO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.94–2.06 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent TiO4 tetrahedra, corners with four LiO4 tetrahedra, and corners with six FeO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.97–2.10 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent TiO4 tetrahedra, corners with four LiO4 tetrahedra, and corners with six FeO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.93–2.05 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent TiO4 tetrahedra, corners with four LiO4 tetrahedra, and corners with six FeO4 tetrahedra. There aremore » a spread of Li–O bond distances ranging from 1.97–2.10 Å. Ti4+ is bonded to four O2- atoms to form TiO4 tetrahedra that share corners with four FeO4 tetrahedra and corners with eight LiO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.81–1.88 Å. There are three 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 two equivalent TiO4 tetrahedra, corners with two equivalent FeO4 tetrahedra, and corners with eight LiO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.98–2.10 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 two equivalent TiO4 tetrahedra, corners with two equivalent FeO4 tetrahedra, and corners with eight LiO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.89–1.94 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 FeO4 tetrahedra and corners with eight LiO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.87–1.95 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to two Li1+, one Ti4+, and one Fe+2.67+ atom to form corner-sharing OLi2TiFe tetrahedra. In the second O2- site, O2- is bonded to two Li1+, one Ti4+, and one Fe+2.67+ atom to form corner-sharing OLi2TiFe tetrahedra. In the third O2- site, O2- is bonded to two Li1+ and two Fe+2.67+ atoms to form corner-sharing OLi2Fe2 tetrahedra. In the fourth O2- site, O2- is bonded to two Li1+ and two Fe+2.67+ atoms to form corner-sharing OLi2Fe2 tetrahedra. In the fifth O2- site, O2- is bonded to two Li1+ and two Fe+2.67+ atoms to form corner-sharing OLi2Fe2 tetrahedra. In the sixth O2- site, O2- is bonded to two Li1+, one Ti4+, and one Fe+2.67+ atom to form corner-sharing OLi2TiFe tetrahedra. In the seventh O2- site, O2- is bonded to two Li1+ and two Fe+2.67+ atoms to form corner-sharing OLi2Fe2 tetrahedra. In the eighth O2- site, O2- is bonded to two Li1+, one Ti4+, and one Fe+2.67+ atom to form corner-sharing OLi2TiFe tetrahedra.« less

Authors:
Publication Date:
Other Number(s):
mp-1177243
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; Li4TiFe3O8; Fe-Li-O-Ti
OSTI Identifier:
1731885
DOI:
https://doi.org/10.17188/1731885

Citation Formats

The Materials Project. Materials Data on Li4TiFe3O8 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1731885.
The Materials Project. Materials Data on Li4TiFe3O8 by Materials Project. United States. doi:https://doi.org/10.17188/1731885
The Materials Project. 2020. "Materials Data on Li4TiFe3O8 by Materials Project". United States. doi:https://doi.org/10.17188/1731885. https://www.osti.gov/servlets/purl/1731885. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1731885,
title = {Materials Data on Li4TiFe3O8 by Materials Project},
author = {The Materials Project},
abstractNote = {Li4TiFe3O8 is Stannite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent TiO4 tetrahedra, corners with four LiO4 tetrahedra, and corners with six FeO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.94–2.06 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent TiO4 tetrahedra, corners with four LiO4 tetrahedra, and corners with six FeO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.97–2.10 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent TiO4 tetrahedra, corners with four LiO4 tetrahedra, and corners with six FeO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.93–2.05 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent TiO4 tetrahedra, corners with four LiO4 tetrahedra, and corners with six FeO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.97–2.10 Å. Ti4+ is bonded to four O2- atoms to form TiO4 tetrahedra that share corners with four FeO4 tetrahedra and corners with eight LiO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.81–1.88 Å. There are three 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 two equivalent TiO4 tetrahedra, corners with two equivalent FeO4 tetrahedra, and corners with eight LiO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.98–2.10 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 two equivalent TiO4 tetrahedra, corners with two equivalent FeO4 tetrahedra, and corners with eight LiO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.89–1.94 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 FeO4 tetrahedra and corners with eight LiO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.87–1.95 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to two Li1+, one Ti4+, and one Fe+2.67+ atom to form corner-sharing OLi2TiFe tetrahedra. In the second O2- site, O2- is bonded to two Li1+, one Ti4+, and one Fe+2.67+ atom to form corner-sharing OLi2TiFe tetrahedra. In the third O2- site, O2- is bonded to two Li1+ and two Fe+2.67+ atoms to form corner-sharing OLi2Fe2 tetrahedra. In the fourth O2- site, O2- is bonded to two Li1+ and two Fe+2.67+ atoms to form corner-sharing OLi2Fe2 tetrahedra. In the fifth O2- site, O2- is bonded to two Li1+ and two Fe+2.67+ atoms to form corner-sharing OLi2Fe2 tetrahedra. In the sixth O2- site, O2- is bonded to two Li1+, one Ti4+, and one Fe+2.67+ atom to form corner-sharing OLi2TiFe tetrahedra. In the seventh O2- site, O2- is bonded to two Li1+ and two Fe+2.67+ atoms to form corner-sharing OLi2Fe2 tetrahedra. In the eighth O2- site, O2- is bonded to two Li1+, one Ti4+, and one Fe+2.67+ atom to form corner-sharing OLi2TiFe tetrahedra.},
doi = {10.17188/1731885},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}