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Title: Materials Data on La5Ti4O15 by Materials Project

Abstract

La5Ti4O15 crystallizes in the trigonal P-3c1 space group. The structure is three-dimensional. there are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. There are three shorter (2.51 Å) and three longer (2.55 Å) La–O bond lengths. In the second La3+ site, La3+ is bonded to twelve O2- atoms to form distorted LaO12 cuboctahedra that share corners with nine equivalent LaO12 cuboctahedra, faces with three equivalent LaO12 cuboctahedra, and faces with seven TiO6 octahedra. There are a spread of La–O bond distances ranging from 2.52–3.01 Å. In the third La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with six equivalent LaO12 cuboctahedra, faces with six equivalent LaO12 cuboctahedra, and faces with eight TiO6 octahedra. There are six shorter (2.74 Å) and six longer (2.78 Å) La–O bond lengths. There are two inequivalent Ti+3.75+ sites. In the first Ti+3.75+ site, Ti+3.75+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three equivalent TiO6 octahedra and faces with four LaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 14°. There is three shorter (1.90 Å) and three longermore » (2.06 Å) Ti–O bond length. In the second Ti+3.75+ site, Ti+3.75+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and faces with seven LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–14°. There is three shorter (1.97 Å) and three longer (1.98 Å) Ti–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four La3+ and two equivalent Ti+3.75+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three La3+ and one Ti+3.75+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to three La3+ and two Ti+3.75+ atoms.« less

Publication Date:
Other Number(s):
mp-28801
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; La5Ti4O15; La-O-Ti
OSTI Identifier:
1202856
DOI:
10.17188/1202856

Citation Formats

The Materials Project. Materials Data on La5Ti4O15 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1202856.
The Materials Project. Materials Data on La5Ti4O15 by Materials Project. United States. doi:10.17188/1202856.
The Materials Project. 2020. "Materials Data on La5Ti4O15 by Materials Project". United States. doi:10.17188/1202856. https://www.osti.gov/servlets/purl/1202856. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1202856,
title = {Materials Data on La5Ti4O15 by Materials Project},
author = {The Materials Project},
abstractNote = {La5Ti4O15 crystallizes in the trigonal P-3c1 space group. The structure is three-dimensional. there are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. There are three shorter (2.51 Å) and three longer (2.55 Å) La–O bond lengths. In the second La3+ site, La3+ is bonded to twelve O2- atoms to form distorted LaO12 cuboctahedra that share corners with nine equivalent LaO12 cuboctahedra, faces with three equivalent LaO12 cuboctahedra, and faces with seven TiO6 octahedra. There are a spread of La–O bond distances ranging from 2.52–3.01 Å. In the third La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with six equivalent LaO12 cuboctahedra, faces with six equivalent LaO12 cuboctahedra, and faces with eight TiO6 octahedra. There are six shorter (2.74 Å) and six longer (2.78 Å) La–O bond lengths. There are two inequivalent Ti+3.75+ sites. In the first Ti+3.75+ site, Ti+3.75+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three equivalent TiO6 octahedra and faces with four LaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 14°. There is three shorter (1.90 Å) and three longer (2.06 Å) Ti–O bond length. In the second Ti+3.75+ site, Ti+3.75+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and faces with seven LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–14°. There is three shorter (1.97 Å) and three longer (1.98 Å) Ti–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four La3+ and two equivalent Ti+3.75+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three La3+ and one Ti+3.75+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to three La3+ and two Ti+3.75+ atoms.},
doi = {10.17188/1202856},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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