Materials Data on USiSe by Materials Project

Dataset · Wed Jul 15 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1355478· OSTI ID:1355478

USiSe crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are four inequivalent U6+ sites. In the first U6+ site, U6+ is bonded in a 9-coordinate geometry to four Si4- and five Se2- atoms. All U–Si bond lengths are 2.93 Å. There are four shorter (2.88 Å) and one longer (3.05 Å) U–Se bond lengths. In the second U6+ site, U6+ is bonded in a 9-coordinate geometry to four Si4- and five Se2- atoms. All U–Si bond lengths are 2.93 Å. There are four shorter (2.88 Å) and one longer (3.05 Å) U–Se bond lengths. In the third U6+ site, U6+ is bonded in a 9-coordinate geometry to four Si4- and five Se2- atoms. All U–Si bond lengths are 2.93 Å. There are four shorter (2.88 Å) and one longer (3.05 Å) U–Se bond lengths. In the fourth U6+ site, U6+ is bonded in a 9-coordinate geometry to four Si4- and five Se2- atoms. All U–Si bond lengths are 2.93 Å. There are four shorter (2.88 Å) and one longer (3.05 Å) U–Se bond lengths. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a distorted body-centered cubic geometry to four U6+ and four equivalent Si4- atoms. All Si–Si bond lengths are 2.75 Å. In the second Si4- site, Si4- is bonded in a distorted body-centered cubic geometry to four U6+ and four equivalent Si4- atoms. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to five U6+ atoms. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to five U6+ atoms. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to five U6+ atoms. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to five U6+ 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: 1355478
• Report Number(s): mp-1025140
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Se-Si-U
USiSe
crystal structure