U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on MoO3 by Materials Project
Abstract
MoO3 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to six O2- atoms to form distorted corner-sharing MoO6 octahedra. The corner-sharing octahedra tilt angles range from 19–28°. There are a spread of Mo–O bond distances ranging from 1.77–2.26 Å. In the second Mo6+ site, Mo6+ is bonded to six O2- atoms to form distorted corner-sharing MoO6 octahedra. The corner-sharing octahedra tilt angles range from 20–26°. There are a spread of Mo–O bond distances ranging from 1.77–2.24 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Mo6+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Mo6+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two Mo6+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Mo6+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two Mo6+ atoms. In the sixth O2- site, O2- ismore »
- Publication Date:
- Other Number(s):
- mp-715584
- 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; MoO3; crystal structure
- OSTI Identifier:
- 1287066
- DOI:
- https://doi.org/10.17188/1287066
Citation Formats
Materials Data on MoO3 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1287066.
Materials Data on MoO3 by Materials Project. United States. doi:https://doi.org/10.17188/1287066
2020.
"Materials Data on MoO3 by Materials Project". United States. doi:https://doi.org/10.17188/1287066. https://www.osti.gov/servlets/purl/1287066. Pub date:Sat Jul 18 04:00:00 UTC 2020
@article{osti_1287066,
title = {Materials Data on MoO3 by Materials Project},
abstractNote = {MoO3 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to six O2- atoms to form distorted corner-sharing MoO6 octahedra. The corner-sharing octahedra tilt angles range from 19–28°. There are a spread of Mo–O bond distances ranging from 1.77–2.26 Å. In the second Mo6+ site, Mo6+ is bonded to six O2- atoms to form distorted corner-sharing MoO6 octahedra. The corner-sharing octahedra tilt angles range from 20–26°. There are a spread of Mo–O bond distances ranging from 1.77–2.24 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Mo6+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Mo6+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two Mo6+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Mo6+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two Mo6+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Mo6+ atoms.},
doi = {10.17188/1287066},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Sat Jul 18 04:00:00 UTC 2020},
month = {Sat Jul 18 04:00:00 UTC 2020}
}