10.17188/1193562
None Available
Materials Data on MoO3 by Materials Project
LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
2020
Specialized Mix
36 MATERIALS SCIENCE
crystal structure
MoO3
Mo-O
The Materials Project
2020
en
MoO3 crystallizes in the monoclinic P2_1/c 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 11–17°. There are a spread of Mo–O bond distances ranging from 1.76–2.28 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 11–17°. There are a spread of Mo–O bond distances ranging from 1.76–2.28 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two Mo6+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to two Mo6+ atoms. In the third O2- site, O2- is bonded in a linear geometry to two Mo6+ atoms. In the fourth O2- site, O2- is bonded in a linear geometry to two Mo6+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Mo6+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Mo6+ atoms.