Materials Data on MoF5 by Materials Project

Dataset · Sat May 02 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1320719· OSTI ID:1320719

MoF5 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of two MoF5 ribbons oriented in the (0, 0, 1) direction. Mo5+ is bonded to six F1- atoms to form corner-sharing MoF6 octahedra. The corner-sharing octahedral tilt angles are 31°. There are a spread of Mo–F bond distances ranging from 1.87–2.06 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Mo5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Mo5+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Mo5+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Mo5+ atom. In the fifth F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Mo5+ 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: 1320719
• Report Number(s): mvc-3781
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
F-Mo
MoF5
crystal structure