U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on YMoO3 by Materials Project
Abstract
YMoO3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Y3+ is bonded to six equivalent O2- atoms to form distorted YO6 octahedra that share corners with six equivalent MoO5 trigonal bipyramids and edges with six equivalent YO6 octahedra. All Y–O bond lengths are 2.33 Å. Mo3+ is bonded to five O2- atoms to form MoO5 trigonal bipyramids that share corners with six equivalent YO6 octahedra and corners with six equivalent MoO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 64°. There are three shorter (2.10 Å) and two longer (2.14 Å) Mo–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Mo3+ atoms. In the second O2- site, O2- is bonded to three equivalent Y3+ and one Mo3+ atom to form a mixture of corner and edge-sharing OY3Mo tetrahedra.
- Publication Date:
- Other Number(s):
- mvc-3559
- 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; Mo-O-Y; YMoO3; crystal structure
- OSTI Identifier:
- 1320618
- DOI:
- https://doi.org/10.17188/1320618
Citation Formats
Materials Data on YMoO3 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1320618.
Materials Data on YMoO3 by Materials Project. United States. doi:https://doi.org/10.17188/1320618
2020.
"Materials Data on YMoO3 by Materials Project". United States. doi:https://doi.org/10.17188/1320618. https://www.osti.gov/servlets/purl/1320618. Pub date:Thu Jul 23 00:00:00 EDT 2020
@article{osti_1320618,
title = {Materials Data on YMoO3 by Materials Project},
abstractNote = {YMoO3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Y3+ is bonded to six equivalent O2- atoms to form distorted YO6 octahedra that share corners with six equivalent MoO5 trigonal bipyramids and edges with six equivalent YO6 octahedra. All Y–O bond lengths are 2.33 Å. Mo3+ is bonded to five O2- atoms to form MoO5 trigonal bipyramids that share corners with six equivalent YO6 octahedra and corners with six equivalent MoO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 64°. There are three shorter (2.10 Å) and two longer (2.14 Å) Mo–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Mo3+ atoms. In the second O2- site, O2- is bonded to three equivalent Y3+ and one Mo3+ atom to form a mixture of corner and edge-sharing OY3Mo tetrahedra.},
doi = {10.17188/1320618},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}