Materials Data on MoO3 by Materials Project
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.
- Research Organization:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Contributing Organization:
- MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- OSTI ID:
- 1287066
- Report Number(s):
- mp-715584
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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