Materials Data on MoO3 by Materials Project

Dataset · Mon Jul 20 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1319332· OSTI ID:1319332

MoO3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four 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 8–30°. There are a spread of Mo–O bond distances ranging from 1.77–2.21 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 8–31°. There are a spread of Mo–O bond distances ranging from 1.77–2.21 Å. In the third Mo6+ site, Mo6+ is bonded to six O2- atoms to form distorted corner-sharing MoO6 octahedra. The corner-sharing octahedra tilt angles range from 2–39°. There are a spread of Mo–O bond distances ranging from 1.78–2.21 Å. In the fourth Mo6+ site, Mo6+ is bonded to six O2- atoms to form distorted corner-sharing MoO6 octahedra. The corner-sharing octahedra tilt angles range from 2–39°. There are a spread of Mo–O bond distances ranging from 1.77–2.20 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two Mo6+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Mo6+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to two Mo6+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two Mo6+ atoms. In the fifth O2- site, O2- is bonded in a linear geometry to two Mo6+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Mo6+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Mo6+ atoms. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two Mo6+ atoms. In the ninth O2- site, O2- is bonded in a distorted linear geometry to two Mo6+ atoms. In the tenth O2- site, O2- is bonded in a distorted linear geometry to two Mo6+ atoms. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to two Mo6+ atoms. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to two Mo6+ atoms.

• Research Organization: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
• Contributing Organization: The Materials Project; MIT; UC Berkeley; Duke; U Louvain
• DOE Contract Number: AC02-05CH11231
• OSTI ID: 1319332
• Report Number(s): mvc-14941
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Mo-O
MoO3
crystal structure