U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on KBaGd(MoO4)3 by Materials Project
Abstract
KBaGd(MoO4)3 is Zircon-derived structured and crystallizes in the monoclinic C2 space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.75–2.94 Å. Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.70–2.91 Å. There are two inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Gd–O bond distances ranging from 2.36–2.54 Å. In the second Gd3+ site, Gd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Gd–O bond distances ranging from 2.42–2.47 Å. There are four inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.78 Å) and two longer (1.82 Å) Mo–O bond length. In the second Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.78 Å) and two longer (1.83 Å) Mo–O bond length. In the third Mo6+ site, Mo6+ is bonded in amore »
- Publication Date:
- Other Number(s):
- mp-1223587
- 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-Gd-K-Mo-O; KBaGd(MoO4)3; crystal structure
- OSTI Identifier:
- 1685858
- DOI:
- https://doi.org/10.17188/1685858
Citation Formats
Materials Data on KBaGd(MoO4)3 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1685858.
Materials Data on KBaGd(MoO4)3 by Materials Project. United States. doi:https://doi.org/10.17188/1685858
2020.
"Materials Data on KBaGd(MoO4)3 by Materials Project". United States. doi:https://doi.org/10.17188/1685858. https://www.osti.gov/servlets/purl/1685858. Pub date:Wed Apr 29 04:00:00 UTC 2020
@article{osti_1685858,
title = {Materials Data on KBaGd(MoO4)3 by Materials Project},
abstractNote = {KBaGd(MoO4)3 is Zircon-derived structured and crystallizes in the monoclinic C2 space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.75–2.94 Å. Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.70–2.91 Å. There are two inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Gd–O bond distances ranging from 2.36–2.54 Å. In the second Gd3+ site, Gd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Gd–O bond distances ranging from 2.42–2.47 Å. There are four inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.78 Å) and two longer (1.82 Å) Mo–O bond length. In the second Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.78 Å) and two longer (1.83 Å) Mo–O bond length. In the third Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.76–1.88 Å. In the fourth Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.77–1.89 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Ba2+, and one Mo6+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Ba2+, and one Mo6+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Gd3+, and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, one Gd3+, and one Mo6+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Gd3+, and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, one Gd3+, and one Mo6+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Ba2+, and one Mo6+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Ba2+, and one Mo6+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Gd3+ and one Mo6+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Gd3+ and one Mo6+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Ba2+, and one Mo6+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Ba2+, and one Mo6+ atom.},
doi = {10.17188/1685858},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}