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Title: Materials Data on LiTiO4F3 by Materials Project

Abstract

LiTiO4F3 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. Li is bonded to two equivalent O and three F atoms to form distorted LiO2F3 trigonal bipyramids that share corners with five equivalent TiO4F3 pentagonal bipyramids. Both Li–O bond lengths are 2.40 Å. There is two shorter (1.89 Å) and one longer (1.90 Å) Li–F bond length. Ti is bonded to four O and three F atoms to form distorted TiO4F3 pentagonal bipyramids that share corners with five equivalent LiO2F3 trigonal bipyramids. There are two shorter (2.03 Å) and two longer (2.05 Å) Ti–O bond lengths. There is one shorter (1.87 Å) and two longer (1.88 Å) Ti–F bond length. There are two inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to one Li, one Ti, and one O atom. The O–O bond length is 1.34 Å. In the second O site, O is bonded in a 1-coordinate geometry to one Ti and one O atom. There are three inequivalent F sites. In the first F site, F is bonded in a linear geometry to one Li and one Ti atom. In the second F site, F is bonded in amore » bent 150 degrees geometry to one Li and one Ti atom. In the third F site, F is bonded in a bent 150 degrees geometry to one Li and one Ti atom.« less

Publication Date:
Other Number(s):
mp-755613
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; LiTiO4F3; F-Li-O-Ti
OSTI Identifier:
1290107
DOI:
10.17188/1290107

Citation Formats

The Materials Project. Materials Data on LiTiO4F3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1290107.
The Materials Project. Materials Data on LiTiO4F3 by Materials Project. United States. doi:10.17188/1290107.
The Materials Project. 2020. "Materials Data on LiTiO4F3 by Materials Project". United States. doi:10.17188/1290107. https://www.osti.gov/servlets/purl/1290107. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1290107,
title = {Materials Data on LiTiO4F3 by Materials Project},
author = {The Materials Project},
abstractNote = {LiTiO4F3 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. Li is bonded to two equivalent O and three F atoms to form distorted LiO2F3 trigonal bipyramids that share corners with five equivalent TiO4F3 pentagonal bipyramids. Both Li–O bond lengths are 2.40 Å. There is two shorter (1.89 Å) and one longer (1.90 Å) Li–F bond length. Ti is bonded to four O and three F atoms to form distorted TiO4F3 pentagonal bipyramids that share corners with five equivalent LiO2F3 trigonal bipyramids. There are two shorter (2.03 Å) and two longer (2.05 Å) Ti–O bond lengths. There is one shorter (1.87 Å) and two longer (1.88 Å) Ti–F bond length. There are two inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to one Li, one Ti, and one O atom. The O–O bond length is 1.34 Å. In the second O site, O is bonded in a 1-coordinate geometry to one Ti and one O atom. There are three inequivalent F sites. In the first F site, F is bonded in a linear geometry to one Li and one Ti atom. In the second F site, F is bonded in a bent 150 degrees geometry to one Li and one Ti atom. In the third F site, F is bonded in a bent 150 degrees geometry to one Li and one Ti atom.},
doi = {10.17188/1290107},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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