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Title: Materials Data on La2Ti2O7 by Materials Project

Abstract

La2Ti2O7 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.42–2.95 Å. In the second La3+ site, La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.41–2.63 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 22°. There are a spread of Ti–O bond distances ranging from 1.80–2.36 Å. In the second Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.78–2.40 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent La3+ and one Ti4+ atom to form distorted corner-sharing OLa3Ti tetrahedra. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent La3+ and two Ti4+ atoms. In the third O2- site, O2-more » is bonded in a 2-coordinate geometry to two La3+ and two equivalent Ti4+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent La3+ and two equivalent Ti4+ atoms. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent La3+ and two equivalent Ti4+ atoms. In the sixth O2- site, O2- is bonded to two equivalent La3+ and two Ti4+ atoms to form distorted corner-sharing OLa2Ti2 tetrahedra. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent La3+ and one Ti4+ atom.« less

Publication Date:
Other Number(s):
mp-8154
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; La2Ti2O7; La-O-Ti
OSTI Identifier:
1282267
DOI:
10.17188/1282267

Citation Formats

The Materials Project. Materials Data on La2Ti2O7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1282267.
The Materials Project. Materials Data on La2Ti2O7 by Materials Project. United States. doi:10.17188/1282267.
The Materials Project. 2020. "Materials Data on La2Ti2O7 by Materials Project". United States. doi:10.17188/1282267. https://www.osti.gov/servlets/purl/1282267. Pub date:Tue Jul 14 00:00:00 EDT 2020
@article{osti_1282267,
title = {Materials Data on La2Ti2O7 by Materials Project},
author = {The Materials Project},
abstractNote = {La2Ti2O7 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.42–2.95 Å. In the second La3+ site, La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.41–2.63 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 22°. There are a spread of Ti–O bond distances ranging from 1.80–2.36 Å. In the second Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.78–2.40 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent La3+ and one Ti4+ atom to form distorted corner-sharing OLa3Ti tetrahedra. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent La3+ and two Ti4+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two La3+ and two equivalent Ti4+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent La3+ and two equivalent Ti4+ atoms. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent La3+ and two equivalent Ti4+ atoms. In the sixth O2- site, O2- is bonded to two equivalent La3+ and two Ti4+ atoms to form distorted corner-sharing OLa2Ti2 tetrahedra. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent La3+ and one Ti4+ atom.},
doi = {10.17188/1282267},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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