Materials Data on USe2 by Materials Project

Dataset · Fri May 01 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1283916· OSTI ID:1283916

USe2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are ten inequivalent U4+ sites. In the first U4+ site, U4+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of U–Se bond distances ranging from 2.88–3.13 Å. In the second U4+ site, U4+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of U–Se bond distances ranging from 2.88–3.13 Å. In the third U4+ site, U4+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of U–Se bond distances ranging from 2.88–3.12 Å. In the fourth U4+ site, U4+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of U–Se bond distances ranging from 2.87–3.12 Å. In the fifth U4+ site, U4+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of U–Se bond distances ranging from 2.89–2.95 Å. In the sixth U4+ site, U4+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of U–Se bond distances ranging from 2.88–3.12 Å. In the seventh U4+ site, U4+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of U–Se bond distances ranging from 2.88–3.12 Å. In the eighth U4+ site, U4+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of U–Se bond distances ranging from 2.88–3.12 Å. In the ninth U4+ site, U4+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of U–Se bond distances ranging from 2.88–3.12 Å. In the tenth U4+ site, U4+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of U–Se bond distances ranging from 2.89–2.95 Å. There are twenty inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to four U4+ atoms. In the second Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to four U4+ atoms. In the third Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to four U4+ atoms. In the fourth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to four U4+ atoms. In the fifth Se2- site, Se2- is bonded to four U4+ atoms to form a mixture of distorted edge and corner-sharing SeU4 trigonal pyramids. In the sixth Se2- site, Se2- is bonded to four U4+ atoms to form a mixture of distorted edge and corner-sharing SeU4 trigonal pyramids. In the seventh Se2- site, Se2- is bonded to four U4+ atoms to form a mixture of distorted edge and corner-sharing SeU4 trigonal pyramids. In the eighth Se2- site, Se2- is bonded to four U4+ atoms to form a mixture of distorted edge and corner-sharing SeU4 trigonal pyramids. In the ninth Se2- site, Se2- is bonded to four U4+ atoms to form a mixture of edge and corner-sharing SeU4 tetrahedra. In the tenth Se2- site, Se2- is bonded to four U4+ atoms to form a mixture of edge and corner-sharing SeU4 tetrahedra. In the eleventh Se2- site, Se2- is bonded to four U4+ atoms to form a mixture of distorted edge and corner-sharing SeU4 trigonal pyramids. In the twelfth Se2- site, Se2- is bonded to four U4+ atoms to form a mixture of distorted edge and corner-sharing SeU4 trigonal pyramids. In the thirteenth Se2- site, Se2- is bonded to four U4+ atoms to form a mixture of distorted edge and corner-sharing SeU4 trigonal pyramids. In the fourteenth Se2- site, Se2- is bonded to four U4+ atoms to form a mixture of distorted edge and corner-sharing SeU4 trigonal pyramids. In the fifteenth Se2- site, Se2- is bonded to four U4+ atoms to form a mixture of edge and corner-sharing SeU4 tetrahedra. In the sixteenth Se2- site, Se2- is bonded to four U4+ atoms to form a mixture of edge and corner-sharing SeU4 tetrahedra. In the seventeenth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to four U4+ atoms. In the eighteenth Se2- site, Se2- is bonded in a 4-coordinate geometry to four U4+ atoms. In the nineteenth Se2- site, Se2- is bonded in a 4-coordinate geometry to four U4+ atoms. In the twentieth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to four U4+ 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: 1283916
• Report Number(s): mp-684555
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Se-U
USe2
crystal structure