Materials Data on UH12C4SN2O9 by Materials Project

Dataset · Wed Apr 29 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1285313· OSTI ID:1285313

UNSO9N(CH3)4 crystallizes in the monoclinic C2/m space group. The structure is one-dimensional and consists of four tetramethylammonium molecules and two UNSO9 ribbons oriented in the (0, 1, 0) direction. In each UNSO9 ribbon, U6+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share corners with three equivalent SO4 tetrahedra. There are a spread of U–O bond distances ranging from 1.80–2.53 Å. N3- is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.23 Å) and two longer (1.29 Å) N–O bond length. S2- is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three equivalent UO7 pentagonal bipyramids. There are a spread of S–O bond distances ranging from 1.45–1.51 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the second O2- site, O2- is bonded in a single-bond geometry to one U6+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one U6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one U6+ and one N3- atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+ and one S2- atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+ and one S2- atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one N3- atom.

• 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: 1285313
• Report Number(s): mp-698296
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
C-H-N-O-S-U
UH12C4SN2O9
crystal structure