Materials Data on U2B6Os by Materials Project

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

DOI:https://doi.org/10.17188/1754182· OSTI ID:1754182

U2OsB6 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are two inequivalent U4+ sites. In the first U4+ site, U4+ is bonded in a 2-coordinate geometry to three equivalent Os2- and fourteen B1- atoms. There are a spread of U–Os bond distances ranging from 3.03–3.15 Å. There are a spread of U–B bond distances ranging from 2.61–2.76 Å. In the second U4+ site, U4+ is bonded in a 12-coordinate geometry to one U4+, two equivalent Os2-, and twelve B1- atoms. The U–U bond length is 2.51 Å. There are one shorter (3.01 Å) and one longer (3.04 Å) U–Os bond lengths. There are a spread of U–B bond distances ranging from 2.61–2.71 Å. Os2- is bonded in a 10-coordinate geometry to five U4+ and ten B1- atoms. There are a spread of Os–B bond distances ranging from 2.33–2.40 Å. There are six inequivalent B1- sites. In the first B1- site, B1- is bonded in a 3-coordinate geometry to four equivalent U4+, two equivalent Os2-, and three B1- atoms. There are a spread of B–B bond distances ranging from 1.77–1.84 Å. In the second B1- site, B1- is bonded in a 3-coordinate geometry to four U4+, two equivalent Os2-, and three B1- atoms. There is one shorter (1.69 Å) and one longer (1.82 Å) B–B bond length. In the third B1- site, B1- is bonded in a 3-coordinate geometry to four U4+, two equivalent Os2-, and three B1- atoms. There is one shorter (1.77 Å) and one longer (1.78 Å) B–B bond length. In the fourth B1- site, B1- is bonded in a 3-coordinate geometry to four U4+, two equivalent Os2-, and three B1- atoms. There is one shorter (1.69 Å) and one longer (1.83 Å) B–B bond length. In the fifth B1- site, B1- is bonded in a 9-coordinate geometry to four U4+, two equivalent Os2-, and three B1- atoms. In the sixth B1- site, B1- is bonded in a 8-coordinate geometry to six U4+ and two B1- 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: 1754182
• Report Number(s): mp-1202841
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
B-Os-U
U2B6Os
crystal structure