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Title: Materials Data on La2Ti3O9 by Materials Project

Abstract

La2Ti3O9 crystallizes in the orthorhombic Immm space group. The structure is two-dimensional and consists of two La2Ti3O9 sheets oriented in the (0, 0, 1) direction. La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.38–2.79 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ti–O bond distances ranging from 1.69–2.05 Å. In the second Ti4+ site, Ti4+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.88 Å) and two longer (1.92 Å) Ti–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent La3+ and two equivalent Ti4+ atoms to form a mixture of distorted edge and corner-sharing OLa2Ti2 tetrahedra. In the second O2- site, O2- is bonded to two equivalent La3+ and two equivalent Ti4+ atoms to form a mixture of distorted edge and corner-sharing OLa2Ti2 tetrahedra. In the third O2- site, O2- is bonded in a single-bond geometry to one Ti4+ atom. In the fourth O2- site, O2- is bonded inmore » a distorted single-bond geometry to four equivalent La3+ and one Ti4+ atom. In the fifth O2- site, O2- is bonded in a linear geometry to two equivalent Ti4+ atoms.« less

Publication Date:
Other Number(s):
mp-1225827
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; La2Ti3O9; La-O-Ti
OSTI Identifier:
1710665
DOI:
https://doi.org/10.17188/1710665

Citation Formats

The Materials Project. Materials Data on La2Ti3O9 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1710665.
The Materials Project. Materials Data on La2Ti3O9 by Materials Project. United States. doi:https://doi.org/10.17188/1710665
The Materials Project. 2019. "Materials Data on La2Ti3O9 by Materials Project". United States. doi:https://doi.org/10.17188/1710665. https://www.osti.gov/servlets/purl/1710665. Pub date:Sun Jan 13 00:00:00 EST 2019
@article{osti_1710665,
title = {Materials Data on La2Ti3O9 by Materials Project},
author = {The Materials Project},
abstractNote = {La2Ti3O9 crystallizes in the orthorhombic Immm space group. The structure is two-dimensional and consists of two La2Ti3O9 sheets oriented in the (0, 0, 1) direction. La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.38–2.79 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ti–O bond distances ranging from 1.69–2.05 Å. In the second Ti4+ site, Ti4+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.88 Å) and two longer (1.92 Å) Ti–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent La3+ and two equivalent Ti4+ atoms to form a mixture of distorted edge and corner-sharing OLa2Ti2 tetrahedra. In the second O2- site, O2- is bonded to two equivalent La3+ and two equivalent Ti4+ atoms to form a mixture of distorted edge and corner-sharing OLa2Ti2 tetrahedra. In the third O2- site, O2- is bonded in a single-bond geometry to one Ti4+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to four equivalent La3+ and one Ti4+ atom. In the fifth O2- site, O2- is bonded in a linear geometry to two equivalent Ti4+ atoms.},
doi = {10.17188/1710665},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}