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Title: Materials Data on BaLa2Ti3O10 by Materials Project

Abstract

BaLa2Ti3O10 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ba2+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. There are two shorter (2.71 Å) and four longer (2.72 Å) Ba–O bond lengths. There are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of La–O bond distances ranging from 2.54–3.03 Å. In the second La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with two equivalent LaO12 cuboctahedra, faces with two equivalent LaO12 cuboctahedra, and faces with four equivalent TiO6 octahedra. There are a spread of La–O bond distances ranging from 2.51–2.89 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four equivalent TiO6 octahedra and faces with four equivalent LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–6°. There is four shorter (1.94 Å) and two longer (1.96 Å) Ti–O bond length. In the second Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spreadmore » of Ti–O bond distances ranging from 1.77–2.28 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to four La3+ and two Ti4+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Ba2+ and one Ti4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two equivalent Ti4+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four La3+ and two equivalent Ti4+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to four La3+ and two equivalent Ti4+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent La3+ and two equivalent Ti4+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent La3+ and two equivalent Ti4+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1202623
DOE Contract Number:  
AC02-05CH11231; EDCBEE
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)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; BaLa2Ti3O10; Ba-La-O-Ti
OSTI Identifier:
1738347
DOI:
https://doi.org/10.17188/1738347

Citation Formats

The Materials Project. Materials Data on BaLa2Ti3O10 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1738347.
The Materials Project. Materials Data on BaLa2Ti3O10 by Materials Project. United States. doi:https://doi.org/10.17188/1738347
The Materials Project. 2020. "Materials Data on BaLa2Ti3O10 by Materials Project". United States. doi:https://doi.org/10.17188/1738347. https://www.osti.gov/servlets/purl/1738347. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1738347,
title = {Materials Data on BaLa2Ti3O10 by Materials Project},
author = {The Materials Project},
abstractNote = {BaLa2Ti3O10 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ba2+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. There are two shorter (2.71 Å) and four longer (2.72 Å) Ba–O bond lengths. There are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of La–O bond distances ranging from 2.54–3.03 Å. In the second La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with two equivalent LaO12 cuboctahedra, faces with two equivalent LaO12 cuboctahedra, and faces with four equivalent TiO6 octahedra. There are a spread of La–O bond distances ranging from 2.51–2.89 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four equivalent TiO6 octahedra and faces with four equivalent LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–6°. There is four shorter (1.94 Å) and two longer (1.96 Å) Ti–O bond length. 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 1.77–2.28 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to four La3+ and two Ti4+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Ba2+ and one Ti4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two equivalent Ti4+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four La3+ and two equivalent Ti4+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to four La3+ and two equivalent Ti4+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent La3+ and two equivalent Ti4+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent La3+ and two equivalent Ti4+ atoms.},
doi = {10.17188/1738347},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}