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Title: Materials Data on LaYTi2O6 by Materials Project

Abstract

LaYTi2O6 is Orthorhombic Perovskite-derived structured and crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.42–2.81 Å. Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.28–2.65 Å. Ti3+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 25–38°. There are a spread of Ti–O bond distances ranging from 2.02–2.06 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Y3+ and two equivalent Ti3+ atoms to form distorted corner-sharing OY2Ti2 trigonal pyramids. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent La3+ and two equivalent Ti3+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to one La3+, two equivalent Y3+, and two equivalent Ti3+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent La3+, one Y3+, and two equivalent Ti3+ atoms.

Authors:
Publication Date:
Other Number(s):
mp-1222876
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; LaYTi2O6; La-O-Ti-Y
OSTI Identifier:
1698405
DOI:
https://doi.org/10.17188/1698405

Citation Formats

The Materials Project. Materials Data on LaYTi2O6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1698405.
The Materials Project. Materials Data on LaYTi2O6 by Materials Project. United States. doi:https://doi.org/10.17188/1698405
The Materials Project. 2020. "Materials Data on LaYTi2O6 by Materials Project". United States. doi:https://doi.org/10.17188/1698405. https://www.osti.gov/servlets/purl/1698405. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1698405,
title = {Materials Data on LaYTi2O6 by Materials Project},
author = {The Materials Project},
abstractNote = {LaYTi2O6 is Orthorhombic Perovskite-derived structured and crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.42–2.81 Å. Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.28–2.65 Å. Ti3+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 25–38°. There are a spread of Ti–O bond distances ranging from 2.02–2.06 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Y3+ and two equivalent Ti3+ atoms to form distorted corner-sharing OY2Ti2 trigonal pyramids. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent La3+ and two equivalent Ti3+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to one La3+, two equivalent Y3+, and two equivalent Ti3+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent La3+, one Y3+, and two equivalent Ti3+ atoms.},
doi = {10.17188/1698405},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}