Materials Data on UMo5O16 by Materials Project

Dataset · Sat Jul 14 04:00:00 EDT 2018

DOI:https://doi.org/10.17188/1679118· OSTI ID:1679118

UMo5O16 crystallizes in the orthorhombic C222 space group. The structure is three-dimensional. U6+ is bonded to eight O2- atoms to form corner-sharing UO8 hexagonal bipyramids. There are a spread of U–O bond distances ranging from 2.08–2.51 Å. There are three inequivalent Mo+5.20+ sites. In the first Mo+5.20+ site, Mo+5.20+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.74–2.41 Å. In the second Mo+5.20+ site, Mo+5.20+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.74–2.42 Å. In the third Mo+5.20+ site, Mo+5.20+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.74–2.42 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Mo+5.20+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Mo+5.20+ atoms. In the third O2- site, O2- is bonded in a linear geometry to two equivalent U6+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Mo+5.20+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two Mo+5.20+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one U6+ and two equivalent Mo+5.20+ atoms. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Mo+5.20+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one U6+ and two equivalent Mo+5.20+ atoms. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Mo+5.20+ atoms. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one U6+ and two Mo+5.20+ atoms. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one U6+ and two Mo+5.20+ 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: 1679118
• Report Number(s): mp-1100965
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Mo-O-U
UMo5O16
crystal structure