Materials Data on ThCrB4 by Materials Project

Dataset · Tue Jul 14 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1198763· OSTI ID:1198763

ThCrB4 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Th4+ is bonded in a 4-coordinate geometry to fourteen B+1.50- atoms. There are a spread of Th–B bond distances ranging from 2.72–2.83 Å. Cr2+ is bonded in a 11-coordinate geometry to one Cr2+ and ten B+1.50- atoms. The Cr–Cr bond length is 2.42 Å. There are a spread of Cr–B bond distances ranging from 2.34–2.37 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 Th4+, two equivalent Cr2+, and three B+1.50- atoms. There are a spread of B–B bond distances ranging from 1.80–1.95 Å. In the second B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to two equivalent Th4+, four equivalent Cr2+, and three B+1.50- atoms. There are a spread of B–B bond distances ranging from 1.70–1.75 Å. In the third B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four equivalent Th4+, two equivalent Cr2+, and three B+1.50- atoms. The B–B bond length is 1.89 Å. In the fourth B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four equivalent Th4+, two equivalent Cr2+, 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: 1198763
• Report Number(s): mp-22528
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
B-Cr-Th
ThCrB4
crystal structure