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Title: Materials Data on La2Ti2O7 by Materials Project

Abstract

La2Ti2O7 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are four inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.44–2.82 Å. In the second 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 2.42–2.98 Å. In the third 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 2.39–2.79 Å. In the fourth 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 2.38–2.52 Å. There are four 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 octahedra tilt angles range from 17–40°. There are a spread of Ti–O bond distances ranging from 1.84–2.31 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 16–40°.more » There are a spread of Ti–O bond distances ranging from 1.82–2.34 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 16–44°. There are a spread of Ti–O bond distances ranging from 1.82–2.34 Å. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 17–44°. There are a spread of Ti–O bond distances ranging from 1.79–2.37 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded to three La3+ and one Ti4+ atom to form a mixture of distorted corner and edge-sharing OLa3Ti tetrahedra. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two La3+ and one Ti4+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two La3+ and two Ti4+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two La3+ and two Ti4+ atoms. In the fifth O2- site, O2- is bonded to two La3+ and two Ti4+ atoms to form distorted OLa2Ti2 tetrahedra that share corners with four OLa3Ti tetrahedra and an edgeedge with one OLa2Ti2 tetrahedra. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two La3+ and two Ti4+ atoms. In the seventh O2- site, O2- is bonded to two La3+ and two Ti4+ atoms to form a mixture of distorted corner and edge-sharing OLa2Ti2 tetrahedra. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Ti4+ atoms. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to three La3+ and two Ti4+ atoms. In the tenth O2- site, O2- is bonded to three La3+ and one Ti4+ atom to form a mixture of distorted corner and edge-sharing OLa3Ti tetrahedra. In the eleventh O2- site, O2- is bonded to three La3+ and one Ti4+ atom to form a mixture of distorted corner and edge-sharing OLa3Ti tetrahedra. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Ti4+ atoms. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to two La3+ and two Ti4+ atoms. In the fourteenth O2- site, O2- is bonded to two La3+ and two Ti4+ atoms to form distorted OLa2Ti2 tetrahedra that share corners with five OLa3Ti tetrahedra and an edgeedge with one OLa2Ti2 tetrahedra.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-12192
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:
1188646
DOI:
10.17188/1188646

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on La2Ti2O7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1188646.
Persson, Kristin, & Project, Materials. Materials Data on La2Ti2O7 by Materials Project. United States. doi:10.17188/1188646.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on La2Ti2O7 by Materials Project". United States. doi:10.17188/1188646. https://www.osti.gov/servlets/purl/1188646. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1188646,
title = {Materials Data on La2Ti2O7 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {La2Ti2O7 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are four inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.44–2.82 Å. In the second 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 2.42–2.98 Å. In the third 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 2.39–2.79 Å. In the fourth 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 2.38–2.52 Å. There are four 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 octahedra tilt angles range from 17–40°. There are a spread of Ti–O bond distances ranging from 1.84–2.31 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 16–40°. There are a spread of Ti–O bond distances ranging from 1.82–2.34 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 16–44°. There are a spread of Ti–O bond distances ranging from 1.82–2.34 Å. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 17–44°. There are a spread of Ti–O bond distances ranging from 1.79–2.37 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded to three La3+ and one Ti4+ atom to form a mixture of distorted corner and edge-sharing OLa3Ti tetrahedra. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two La3+ and one Ti4+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two La3+ and two Ti4+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two La3+ and two Ti4+ atoms. In the fifth O2- site, O2- is bonded to two La3+ and two Ti4+ atoms to form distorted OLa2Ti2 tetrahedra that share corners with four OLa3Ti tetrahedra and an edgeedge with one OLa2Ti2 tetrahedra. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two La3+ and two Ti4+ atoms. In the seventh O2- site, O2- is bonded to two La3+ and two Ti4+ atoms to form a mixture of distorted corner and edge-sharing OLa2Ti2 tetrahedra. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Ti4+ atoms. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to three La3+ and two Ti4+ atoms. In the tenth O2- site, O2- is bonded to three La3+ and one Ti4+ atom to form a mixture of distorted corner and edge-sharing OLa3Ti tetrahedra. In the eleventh O2- site, O2- is bonded to three La3+ and one Ti4+ atom to form a mixture of distorted corner and edge-sharing OLa3Ti tetrahedra. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Ti4+ atoms. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to two La3+ and two Ti4+ atoms. In the fourteenth O2- site, O2- is bonded to two La3+ and two Ti4+ atoms to form distorted OLa2Ti2 tetrahedra that share corners with five OLa3Ti tetrahedra and an edgeedge with one OLa2Ti2 tetrahedra.},
doi = {10.17188/1188646},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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