U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on BaNdGaO4 by Materials Project
Abstract
BaNdGaO4 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.61–3.26 Å. Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.34–2.79 Å. Ga3+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Ga–O bond distances ranging from 1.87–1.89 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to three equivalent Ba2+, two equivalent Nd3+, and one Ga3+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Ba2+, two equivalent Nd3+, and one Ga3+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Nd3+, and one Ga3+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ba2+, two equivalent Nd3+, and one Ga3+ atom.
- Publication Date:
- Other Number(s):
- mp-541281
- DOE Contract Number:
- AC02-05CH11231
- Research Org.:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Collaborations:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE; Ba-Ga-Nd-O; BaNdGaO4; crystal structure
- OSTI Identifier:
- 1265023
- DOI:
- https://doi.org/10.17188/1265023
Citation Formats
Materials Data on BaNdGaO4 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1265023.
Materials Data on BaNdGaO4 by Materials Project. United States. doi:https://doi.org/10.17188/1265023
2020.
"Materials Data on BaNdGaO4 by Materials Project". United States. doi:https://doi.org/10.17188/1265023. https://www.osti.gov/servlets/purl/1265023. Pub date:Thu Jul 23 00:00:00 EDT 2020
@article{osti_1265023,
title = {Materials Data on BaNdGaO4 by Materials Project},
abstractNote = {BaNdGaO4 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.61–3.26 Å. Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.34–2.79 Å. Ga3+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Ga–O bond distances ranging from 1.87–1.89 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to three equivalent Ba2+, two equivalent Nd3+, and one Ga3+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Ba2+, two equivalent Nd3+, and one Ga3+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Nd3+, and one Ga3+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ba2+, two equivalent Nd3+, and one Ga3+ atom.},
doi = {10.17188/1265023},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}