Materials Data on BaY2O4 by Materials Project
Abstract
BaY2O4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.74–2.96 Å. There are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing YO6 octahedra. The corner-sharing octahedra tilt angles range from 50–58°. There are a spread of Y–O bond distances ranging from 2.27–2.36 Å. In the second Y3+ site, Y3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing YO6 octahedra. The corner-sharing octahedra tilt angles range from 50–58°. There are a spread of Y–O bond distances ranging from 2.28–2.37 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three Y3+ atoms. In the second O2- site, O2- is bonded to two equivalent Ba2+ and three equivalent Y3+ atoms to form distorted edge-sharing OBa2Y3 square pyramids. In the third O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three Y3+ atoms. In the fourth O2- site,more »
- Authors:
- Publication Date:
- Other Number(s):
- mp-3952
- 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; BaY2O4; Ba-O-Y
- OSTI Identifier:
- 1207668
- DOI:
- https://doi.org/10.17188/1207668
Citation Formats
The Materials Project. Materials Data on BaY2O4 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1207668.
The Materials Project. Materials Data on BaY2O4 by Materials Project. United States. doi:https://doi.org/10.17188/1207668
The Materials Project. 2020.
"Materials Data on BaY2O4 by Materials Project". United States. doi:https://doi.org/10.17188/1207668. https://www.osti.gov/servlets/purl/1207668. Pub date:Fri Jul 24 00:00:00 EDT 2020
@article{osti_1207668,
title = {Materials Data on BaY2O4 by Materials Project},
author = {The Materials Project},
abstractNote = {BaY2O4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.74–2.96 Å. There are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing YO6 octahedra. The corner-sharing octahedra tilt angles range from 50–58°. There are a spread of Y–O bond distances ranging from 2.27–2.36 Å. In the second Y3+ site, Y3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing YO6 octahedra. The corner-sharing octahedra tilt angles range from 50–58°. There are a spread of Y–O bond distances ranging from 2.28–2.37 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three Y3+ atoms. In the second O2- site, O2- is bonded to two equivalent Ba2+ and three equivalent Y3+ atoms to form distorted edge-sharing OBa2Y3 square pyramids. In the third O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three Y3+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three equivalent Y3+ atoms.},
doi = {10.17188/1207668},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}