U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on ScMo3O8 by Materials Project
Abstract
ScMo3O8 is beta Vanadium nitride-derived structured and crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Sc2+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with six equivalent MoO6 octahedra and edges with three equivalent MoO6 octahedra. The corner-sharing octahedral tilt angles are 43°. There are three shorter (2.13 Å) and three longer (2.14 Å) Sc–O bond lengths. Mo+4.67+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with two equivalent ScO6 octahedra, an edgeedge with one ScO6 octahedra, and edges with four equivalent MoO6 octahedra. The corner-sharing octahedral tilt angles are 43°. There are a spread of Mo–O bond distances ranging from 2.01–2.10 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Sc2+ and two equivalent Mo+4.67+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Sc2+ and two equivalent Mo+4.67+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent Mo+4.67+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Mo+4.67+ atoms.
- Authors:
- Publication Date:
- Other Number(s):
- mvc-12789
- 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; ScMo3O8; Mo-O-Sc
- OSTI Identifier:
- 1318647
- DOI:
- https://doi.org/10.17188/1318647
Citation Formats
The Materials Project. Materials Data on ScMo3O8 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1318647.
The Materials Project. Materials Data on ScMo3O8 by Materials Project. United States. doi:https://doi.org/10.17188/1318647
The Materials Project. 2020.
"Materials Data on ScMo3O8 by Materials Project". United States. doi:https://doi.org/10.17188/1318647. https://www.osti.gov/servlets/purl/1318647. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1318647,
title = {Materials Data on ScMo3O8 by Materials Project},
author = {The Materials Project},
abstractNote = {ScMo3O8 is beta Vanadium nitride-derived structured and crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Sc2+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with six equivalent MoO6 octahedra and edges with three equivalent MoO6 octahedra. The corner-sharing octahedral tilt angles are 43°. There are three shorter (2.13 Å) and three longer (2.14 Å) Sc–O bond lengths. Mo+4.67+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with two equivalent ScO6 octahedra, an edgeedge with one ScO6 octahedra, and edges with four equivalent MoO6 octahedra. The corner-sharing octahedral tilt angles are 43°. There are a spread of Mo–O bond distances ranging from 2.01–2.10 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Sc2+ and two equivalent Mo+4.67+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Sc2+ and two equivalent Mo+4.67+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent Mo+4.67+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Mo+4.67+ atoms.},
doi = {10.17188/1318647},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Sat May 02 00:00:00 EDT 2020},
month = {Sat May 02 00:00:00 EDT 2020}
}