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Title: Materials Data on Li2TiFe3O8 by Materials Project

Abstract

Li2TiFe3O8 is Spinel-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Li sites. In the first Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with three TiO6 octahedra and corners with nine FeO6 octahedra. The corner-sharing octahedra tilt angles range from 56–62°. There are one shorter (1.98 Å) and three longer (2.03 Å) Li–O bond lengths. In the second Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with three TiO6 octahedra and corners with nine FeO6 octahedra. The corner-sharing octahedra tilt angles range from 55–64°. There are a spread of Li–O bond distances ranging from 1.98–2.05 Å. In the third Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with three TiO6 octahedra and corners with nine FeO6 octahedra. The corner-sharing octahedra tilt angles range from 56–64°. There are a spread of Li–O bond distances ranging from 1.99–2.03 Å. In the fourth Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with three TiO6 octahedra and corners with nine FeO6 octahedra.more » The corner-sharing octahedra tilt angles range from 56–62°. There are a spread of Li–O bond distances ranging from 1.97–2.04 Å. In the fifth Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with three TiO6 octahedra and corners with nine FeO6 octahedra. The corner-sharing octahedra tilt angles range from 56–62°. There are a spread of Li–O bond distances ranging from 1.97–2.04 Å. In the sixth Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with three TiO6 octahedra and corners with nine FeO6 octahedra. The corner-sharing octahedra tilt angles range from 56–64°. There are a spread of Li–O bond distances ranging from 2.00–2.04 Å. In the seventh Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with three TiO6 octahedra and corners with nine FeO6 octahedra. The corner-sharing octahedra tilt angles range from 55–64°. There are a spread of Li–O bond distances ranging from 1.98–2.05 Å. In the eighth Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with three TiO6 octahedra and corners with nine FeO6 octahedra. The corner-sharing octahedra tilt angles range from 56–63°. There are a spread of Li–O bond distances ranging from 1.98–2.04 Å. There are four inequivalent Ti sites. In the first Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with six LiO4 tetrahedra and edges with six FeO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.92–2.11 Å. In the second Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with six LiO4 tetrahedra and edges with six FeO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.91–2.10 Å. In the third Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with six LiO4 tetrahedra and edges with six FeO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.91–2.10 Å. In the fourth Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with six LiO4 tetrahedra and edges with six FeO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.92–2.11 Å. There are twelve inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six LiO4 tetrahedra, edges with two TiO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.92–2.08 Å. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six LiO4 tetrahedra, edges with two TiO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.01–2.08 Å. In the third Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six LiO4 tetrahedra, edges with two TiO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.99–2.09 Å. In the fourth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six LiO4 tetrahedra, edges with two TiO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.99–2.08 Å. In the fifth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six LiO4 tetrahedra, edges with two TiO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.99–2.10 Å. In the sixth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six LiO4 tetrahedra, edges with two TiO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.93–2.09 Å. In the seventh Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six LiO4 tetrahedra, edges with two TiO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.93–2.09 Å. In the eighth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six LiO4 tetrahedra, edges with two TiO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.99–2.09 Å. In the ninth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six LiO4 tetrahedra, edges with two TiO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.99–2.08 Å. In the tenth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six LiO4 tetrahedra, edges with two TiO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.99–2.10 Å. In the eleventh Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six LiO4 tetrahedra, edges with two TiO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.01–2.08 Å. In the twelfth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six LiO4 tetrahedra, edges with two TiO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.92–2.08 Å. There are thirty-two inequivalent O sites. In the first O site, O is bonded in a rectangular see-saw-like geometry to one Li, one Ti, and two Fe atoms. In the second O site, O is bonded in a distorted rectangular see-saw-like geometry to one Li, one Ti, and two Fe atoms. In the third O site, O is bonded in a distorted rectangular see-saw-like geometry to one Li and three Fe atoms. In the fourth O site, O is bonded in a distorted trigonal pyramidal geometry to one Li, one Ti, and two Fe atoms. In the fifth O site, O is bonded in a distorted rectangular see-saw-like geometry to one Li, one Ti, and two Fe atoms. In the sixth O site, O is bonded in a rectangular see-saw-like geometry to one Li and three Fe atoms. In the seventh O site, O is bonded in a distorted rectangular see-saw-like geometry to one Li, one Ti, and two Fe atoms. In the eighth O site, O is bonded in a distorted rectangular see-saw-like geometry to one Li, one Ti, and two Fe atoms. In the ninth O site, O is bonded in a distorted rectangular see-saw-like geometry to one Li, one Ti, and two Fe atoms. In the tenth O site, O is bonded in a distorted rectangular see-saw-like geometry to one Li, one Ti, and two Fe atoms. In the eleventh O site, O is bonded in a distorted rectangular see-saw-like geometry to one Li and three Fe atoms. In the twelfth O site, O is bonded in a distorted rectangular see-saw-like geometry to one Li, one Ti, and two Fe atoms. In the thirteenth O site, O is bonded in a distorted rectangular see-saw-like geometry to one Li, one Ti, and two Fe atoms. In the fourteenth O site, O is bonded in a distorted rectangular see-saw-like geometry to one Li and three Fe atoms. In the fifteenth O site, O is bonded in a rectangular see-saw-like geometry to one Li, one Ti, and two Fe atoms. In the sixteenth O site, O is bonded in a distorted rectangular see-saw-like geometry to one Li, one Ti, and two Fe atoms. In the seventeenth O site, O is bonded in a distorted rectangular see-saw-like geometry to one Li, one Ti, and two Fe atoms. In the eighteenth O site, O is bonded in a rectangular see-saw-like geometry to one Li, one Ti, and two Fe atoms. In the nineteenth O site, O is bonded in a distorted rectangular see-saw-like geometry to one Li and three Fe atoms. In the twentieth O site, O is bonded in a distorted rectangular see-saw-like geometry to one Li, one Ti, and two Fe atoms. In the twenty-first O site, O is bonded in a distorted rectangular see-saw-like geometry to one Li, one Ti, and two Fe atoms. In the twenty-second O site, O is bonded in a rectangular see-saw-like geometry to one Li and three Fe atoms. In the twenty-third O site, O is bonded in a distorted rectangular see-saw-like geometry to one Li, one Ti, and two Fe atoms. In the twenty-fourth O site, O is bonded in a distorted rectangular see-saw-like geometry to one Li, one Ti, and two Fe atoms. In the twenty-fifth O site, O is bonded in a distorted rectangular see-saw-like geometry to one Li, one Ti, and two Fe atoms. In the twenty-sixth O site, O is bonded in a distorted rectangular see-saw-like geometry to one Li, one Ti, and two Fe atoms. In the twenty-seventh O site, O is bonded in a rectangular see-saw-like geometry to one Li and three Fe atoms. In the twenty-eighth O site, O is bonded in a distorted rectangular see-saw-like geometry to one Li, one Ti, and two Fe atoms. In the twenty-ninth O site, O is bonded in a distorted trigonal pyramidal geometry to one Li, one Ti, and two Fe atoms. In the thirtieth O site, O is bonded in a distorted rectangular see-saw-like geometry to one Li and three Fe atoms. In the thirty-first O site, O is bonded in a distorted rectangular see-saw-like geometry to one Li, one Ti, and two Fe atoms. In the thirty-second O site, O is bonded in a rectangular see-saw-like geometry to one Li, one Ti, and two Fe atoms.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-776147
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; Li2TiFe3O8; Fe-Li-O-Ti
OSTI Identifier:
1304151
DOI:
10.17188/1304151

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Li2TiFe3O8 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1304151.
Persson, Kristin, & Project, Materials. Materials Data on Li2TiFe3O8 by Materials Project. United States. doi:10.17188/1304151.
Persson, Kristin, and Project, Materials. 2019. "Materials Data on Li2TiFe3O8 by Materials Project". United States. doi:10.17188/1304151. https://www.osti.gov/servlets/purl/1304151. Pub date:Fri Jan 11 00:00:00 EST 2019
@article{osti_1304151,
title = {Materials Data on Li2TiFe3O8 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Li2TiFe3O8 is Spinel-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Li sites. In the first Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with three TiO6 octahedra and corners with nine FeO6 octahedra. The corner-sharing octahedra tilt angles range from 56–62°. There are one shorter (1.98 Å) and three longer (2.03 Å) Li–O bond lengths. In the second Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with three TiO6 octahedra and corners with nine FeO6 octahedra. The corner-sharing octahedra tilt angles range from 55–64°. There are a spread of Li–O bond distances ranging from 1.98–2.05 Å. In the third Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with three TiO6 octahedra and corners with nine FeO6 octahedra. The corner-sharing octahedra tilt angles range from 56–64°. There are a spread of Li–O bond distances ranging from 1.99–2.03 Å. In the fourth Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with three TiO6 octahedra and corners with nine FeO6 octahedra. The corner-sharing octahedra tilt angles range from 56–62°. There are a spread of Li–O bond distances ranging from 1.97–2.04 Å. In the fifth Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with three TiO6 octahedra and corners with nine FeO6 octahedra. The corner-sharing octahedra tilt angles range from 56–62°. There are a spread of Li–O bond distances ranging from 1.97–2.04 Å. In the sixth Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with three TiO6 octahedra and corners with nine FeO6 octahedra. The corner-sharing octahedra tilt angles range from 56–64°. There are a spread of Li–O bond distances ranging from 2.00–2.04 Å. In the seventh Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with three TiO6 octahedra and corners with nine FeO6 octahedra. The corner-sharing octahedra tilt angles range from 55–64°. There are a spread of Li–O bond distances ranging from 1.98–2.05 Å. In the eighth Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with three TiO6 octahedra and corners with nine FeO6 octahedra. The corner-sharing octahedra tilt angles range from 56–63°. There are a spread of Li–O bond distances ranging from 1.98–2.04 Å. There are four inequivalent Ti sites. In the first Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with six LiO4 tetrahedra and edges with six FeO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.92–2.11 Å. In the second Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with six LiO4 tetrahedra and edges with six FeO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.91–2.10 Å. In the third Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with six LiO4 tetrahedra and edges with six FeO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.91–2.10 Å. In the fourth Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with six LiO4 tetrahedra and edges with six FeO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.92–2.11 Å. There are twelve inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six LiO4 tetrahedra, edges with two TiO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.92–2.08 Å. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six LiO4 tetrahedra, edges with two TiO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.01–2.08 Å. In the third Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six LiO4 tetrahedra, edges with two TiO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.99–2.09 Å. In the fourth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six LiO4 tetrahedra, edges with two TiO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.99–2.08 Å. In the fifth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six LiO4 tetrahedra, edges with two TiO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.99–2.10 Å. In the sixth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six LiO4 tetrahedra, edges with two TiO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.93–2.09 Å. In the seventh Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six LiO4 tetrahedra, edges with two TiO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.93–2.09 Å. In the eighth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six LiO4 tetrahedra, edges with two TiO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.99–2.09 Å. In the ninth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six LiO4 tetrahedra, edges with two TiO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.99–2.08 Å. In the tenth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six LiO4 tetrahedra, edges with two TiO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.99–2.10 Å. In the eleventh Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six LiO4 tetrahedra, edges with two TiO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.01–2.08 Å. In the twelfth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six LiO4 tetrahedra, edges with two TiO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.92–2.08 Å. There are thirty-two inequivalent O sites. In the first O site, O is bonded in a rectangular see-saw-like geometry to one Li, one Ti, and two Fe atoms. In the second O site, O is bonded in a distorted rectangular see-saw-like geometry to one Li, one Ti, and two Fe atoms. In the third O site, O is bonded in a distorted rectangular see-saw-like geometry to one Li and three Fe atoms. In the fourth O site, O is bonded in a distorted trigonal pyramidal geometry to one Li, one Ti, and two Fe atoms. In the fifth O site, O is bonded in a distorted rectangular see-saw-like geometry to one Li, one Ti, and two Fe atoms. In the sixth O site, O is bonded in a rectangular see-saw-like geometry to one Li and three Fe atoms. In the seventh O site, O is bonded in a distorted rectangular see-saw-like geometry to one Li, one Ti, and two Fe atoms. In the eighth O site, O is bonded in a distorted rectangular see-saw-like geometry to one Li, one Ti, and two Fe atoms. In the ninth O site, O is bonded in a distorted rectangular see-saw-like geometry to one Li, one Ti, and two Fe atoms. In the tenth O site, O is bonded in a distorted rectangular see-saw-like geometry to one Li, one Ti, and two Fe atoms. In the eleventh O site, O is bonded in a distorted rectangular see-saw-like geometry to one Li and three Fe atoms. In the twelfth O site, O is bonded in a distorted rectangular see-saw-like geometry to one Li, one Ti, and two Fe atoms. In the thirteenth O site, O is bonded in a distorted rectangular see-saw-like geometry to one Li, one Ti, and two Fe atoms. In the fourteenth O site, O is bonded in a distorted rectangular see-saw-like geometry to one Li and three Fe atoms. In the fifteenth O site, O is bonded in a rectangular see-saw-like geometry to one Li, one Ti, and two Fe atoms. In the sixteenth O site, O is bonded in a distorted rectangular see-saw-like geometry to one Li, one Ti, and two Fe atoms. In the seventeenth O site, O is bonded in a distorted rectangular see-saw-like geometry to one Li, one Ti, and two Fe atoms. In the eighteenth O site, O is bonded in a rectangular see-saw-like geometry to one Li, one Ti, and two Fe atoms. In the nineteenth O site, O is bonded in a distorted rectangular see-saw-like geometry to one Li and three Fe atoms. In the twentieth O site, O is bonded in a distorted rectangular see-saw-like geometry to one Li, one Ti, and two Fe atoms. In the twenty-first O site, O is bonded in a distorted rectangular see-saw-like geometry to one Li, one Ti, and two Fe atoms. In the twenty-second O site, O is bonded in a rectangular see-saw-like geometry to one Li and three Fe atoms. In the twenty-third O site, O is bonded in a distorted rectangular see-saw-like geometry to one Li, one Ti, and two Fe atoms. In the twenty-fourth O site, O is bonded in a distorted rectangular see-saw-like geometry to one Li, one Ti, and two Fe atoms. In the twenty-fifth O site, O is bonded in a distorted rectangular see-saw-like geometry to one Li, one Ti, and two Fe atoms. In the twenty-sixth O site, O is bonded in a distorted rectangular see-saw-like geometry to one Li, one Ti, and two Fe atoms. In the twenty-seventh O site, O is bonded in a rectangular see-saw-like geometry to one Li and three Fe atoms. In the twenty-eighth O site, O is bonded in a distorted rectangular see-saw-like geometry to one Li, one Ti, and two Fe atoms. In the twenty-ninth O site, O is bonded in a distorted trigonal pyramidal geometry to one Li, one Ti, and two Fe atoms. In the thirtieth O site, O is bonded in a distorted rectangular see-saw-like geometry to one Li and three Fe atoms. In the thirty-first O site, O is bonded in a distorted rectangular see-saw-like geometry to one Li, one Ti, and two Fe atoms. In the thirty-second O site, O is bonded in a rectangular see-saw-like geometry to one Li, one Ti, and two Fe atoms.},
doi = {10.17188/1304151},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}

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