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Title: Materials Data on La3YTi4O14 by Materials Project

Abstract

La3YTi4O14 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. La3+ is bonded to eight O2- atoms to form distorted LaO8 hexagonal bipyramids that share edges with two equivalent YO8 hexagonal bipyramids, edges with four equivalent LaO8 hexagonal bipyramids, and edges with six TiO6 octahedra. There are two shorter (2.29 Å) and six longer (2.60 Å) La–O bond lengths. Y3+ is bonded to eight O2- atoms to form distorted YO8 hexagonal bipyramids that share edges with six equivalent LaO8 hexagonal bipyramids and edges with six equivalent TiO6 octahedra. There are two shorter (2.16 Å) and six longer (2.58 Å) Y–O bond lengths. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six equivalent O2- atoms to form TiO6 octahedra that share corners with six equivalent TiO6 octahedra and edges with six equivalent LaO8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 45°. All Ti–O bond lengths are 2.00 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra, edges with two equivalent YO8 hexagonal bipyramids, and edges with four equivalent LaO8 hexagonal bipyramids. The corner-sharing octahedra tilt anglesmore » range from 45–46°. There is two shorter (1.99 Å) and four longer (2.00 Å) Ti–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent La3+ and one Y3+ atom to form corner-sharing OLa3Y tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one La3+, one Y3+, and two equivalent Ti4+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent La3+ and two Ti4+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1223094
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; La3YTi4O14; La-O-Ti-Y
OSTI Identifier:
1696236
DOI:
https://doi.org/10.17188/1696236

Citation Formats

The Materials Project. Materials Data on La3YTi4O14 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1696236.
The Materials Project. Materials Data on La3YTi4O14 by Materials Project. United States. doi:https://doi.org/10.17188/1696236
The Materials Project. 2020. "Materials Data on La3YTi4O14 by Materials Project". United States. doi:https://doi.org/10.17188/1696236. https://www.osti.gov/servlets/purl/1696236. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1696236,
title = {Materials Data on La3YTi4O14 by Materials Project},
author = {The Materials Project},
abstractNote = {La3YTi4O14 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. La3+ is bonded to eight O2- atoms to form distorted LaO8 hexagonal bipyramids that share edges with two equivalent YO8 hexagonal bipyramids, edges with four equivalent LaO8 hexagonal bipyramids, and edges with six TiO6 octahedra. There are two shorter (2.29 Å) and six longer (2.60 Å) La–O bond lengths. Y3+ is bonded to eight O2- atoms to form distorted YO8 hexagonal bipyramids that share edges with six equivalent LaO8 hexagonal bipyramids and edges with six equivalent TiO6 octahedra. There are two shorter (2.16 Å) and six longer (2.58 Å) Y–O bond lengths. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six equivalent O2- atoms to form TiO6 octahedra that share corners with six equivalent TiO6 octahedra and edges with six equivalent LaO8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 45°. All Ti–O bond lengths are 2.00 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra, edges with two equivalent YO8 hexagonal bipyramids, and edges with four equivalent LaO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 45–46°. There is two shorter (1.99 Å) and four longer (2.00 Å) Ti–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent La3+ and one Y3+ atom to form corner-sharing OLa3Y tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one La3+, one Y3+, and two equivalent Ti4+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent La3+ and two Ti4+ atoms.},
doi = {10.17188/1696236},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}