Materials Data on YAl3O6 by Materials Project
Abstract
YAl3O6 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Y3+ is bonded to six O2- atoms to form distorted YO6 pentagonal pyramids that share corners with four equivalent AlO4 tetrahedra and edges with four AlO4 tetrahedra. There are a spread of Y–O bond distances ranging from 2.26–2.36 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with two equivalent YO6 pentagonal pyramids, corners with four AlO4 tetrahedra, and an edgeedge with one YO6 pentagonal pyramid. There are a spread of Al–O bond distances ranging from 1.76–1.81 Å. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form distorted AlO4 tetrahedra that share corners with four equivalent AlO4 tetrahedra and edges with two equivalent YO6 pentagonal pyramids. There is two shorter (1.75 Å) and two longer (1.80 Å) Al–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Y3+ and two equivalent Al3+ atoms. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to one Y3+ and two Al3+ atoms.more »
- Authors:
- Publication Date:
- Other Number(s):
- mp-768572
- 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; YAl3O6; Al-O-Y
- OSTI Identifier:
- 1298458
- DOI:
- https://doi.org/10.17188/1298458
Citation Formats
The Materials Project. Materials Data on YAl3O6 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1298458.
The Materials Project. Materials Data on YAl3O6 by Materials Project. United States. doi:https://doi.org/10.17188/1298458
The Materials Project. 2020.
"Materials Data on YAl3O6 by Materials Project". United States. doi:https://doi.org/10.17188/1298458. https://www.osti.gov/servlets/purl/1298458. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1298458,
title = {Materials Data on YAl3O6 by Materials Project},
author = {The Materials Project},
abstractNote = {YAl3O6 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Y3+ is bonded to six O2- atoms to form distorted YO6 pentagonal pyramids that share corners with four equivalent AlO4 tetrahedra and edges with four AlO4 tetrahedra. There are a spread of Y–O bond distances ranging from 2.26–2.36 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with two equivalent YO6 pentagonal pyramids, corners with four AlO4 tetrahedra, and an edgeedge with one YO6 pentagonal pyramid. There are a spread of Al–O bond distances ranging from 1.76–1.81 Å. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form distorted AlO4 tetrahedra that share corners with four equivalent AlO4 tetrahedra and edges with two equivalent YO6 pentagonal pyramids. There is two shorter (1.75 Å) and two longer (1.80 Å) Al–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Y3+ and two equivalent Al3+ atoms. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to one Y3+ and two Al3+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Y3+ and two Al3+ atoms.},
doi = {10.17188/1298458},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Sat May 02 00:00:00 EDT 2020},
month = {Sat May 02 00:00:00 EDT 2020}
}