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Title: Materials Data on YAlO3 by Materials Project

Abstract

YAlO3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.25–2.59 Å. In the second Y3+ site, Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.26–2.58 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. There is two shorter (1.74 Å) and two longer (1.78 Å) Al–O bond length. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. There is two shorter (1.77 Å) and two longer (1.78 Å) Al–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Y3+ and two equivalent Al3+ atoms. In the second O2- site, O2- is bonded to three Y3+ and one Al3+ atom to form a mixture of distorted corner and edge-sharing OY3Almore » tetrahedra. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Y3+ and two Al3+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Y3+ and one Al3+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-756705
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; YAlO3; Al-O-Y
OSTI Identifier:
1290603
DOI:
https://doi.org/10.17188/1290603

Citation Formats

The Materials Project. Materials Data on YAlO3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1290603.
The Materials Project. Materials Data on YAlO3 by Materials Project. United States. doi:https://doi.org/10.17188/1290603
The Materials Project. 2020. "Materials Data on YAlO3 by Materials Project". United States. doi:https://doi.org/10.17188/1290603. https://www.osti.gov/servlets/purl/1290603. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1290603,
title = {Materials Data on YAlO3 by Materials Project},
author = {The Materials Project},
abstractNote = {YAlO3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.25–2.59 Å. In the second Y3+ site, Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.26–2.58 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. There is two shorter (1.74 Å) and two longer (1.78 Å) Al–O bond length. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. There is two shorter (1.77 Å) and two longer (1.78 Å) Al–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Y3+ and two equivalent Al3+ atoms. In the second O2- site, O2- is bonded to three Y3+ and one Al3+ atom to form a mixture of distorted corner and edge-sharing OY3Al tetrahedra. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Y3+ and two Al3+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Y3+ and one Al3+ atom.},
doi = {10.17188/1290603},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}