Materials Data on UVB4 by Materials Project

Dataset · Sun May 03 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1691271· OSTI ID:1691271

UVB4 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. U3+ is bonded in a 10-coordinate geometry to fourteen B+1.50- atoms. There are a spread of U–B bond distances ranging from 2.63–2.75 Å. V3+ is bonded in a 10-coordinate geometry to ten B+1.50- atoms. There are a spread of V–B bond distances ranging from 2.32–2.35 Å. There are four inequivalent B+1.50- sites. In the first B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four equivalent U3+, two equivalent V3+, and three B+1.50- atoms. There are a spread of B–B bond distances ranging from 1.77–1.84 Å. In the second B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four equivalent U3+, two equivalent V3+, and three B+1.50- atoms. There is one shorter (1.74 Å) and one longer (1.75 Å) B–B bond length. In the third B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to two equivalent U3+, four equivalent V3+, and three B+1.50- atoms. There is one shorter (1.73 Å) and one longer (1.74 Å) B–B bond length. In the fourth B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four equivalent U3+, two equivalent V3+, and three B+1.50- 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: 1691271
• Report Number(s): mp-1191272
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
B-U-V
UVB4
crystal structure