Materials Data on UC2S(NO2)4 by Materials Project

Dataset · Sat Jan 12 04:00:00 EST 2019

DOI:https://doi.org/10.17188/1720712· OSTI ID:1720712

UC2S(NO4)2N2 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of eight ammonia molecules and two UC2S(NO4)2 ribbons oriented in the (1, 0, 0) direction. In each UC2S(NO4)2 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 1.79–2.59 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.21 Å. In the second C4+ site, C4+ is bonded in a distorted trigonal planar geometry to two N1+ and one O2- atom. There is one shorter (1.32 Å) and one longer (1.33 Å) C–N bond length. The C–O bond length is 1.32 Å. There are two inequivalent N1+ sites. In the first N1+ site, N1+ is bonded in a single-bond geometry to one C4+ atom. In the second N1+ site, N1+ is bonded in a distorted single-bond geometry to one C4+ atom. 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 1.46–1.50 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+ and one S2- atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+ and one S2- atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+ and one S2- atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one U6+ and one C4+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one U6+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one U6+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one U6+ and one C4+ 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: 1720712
• Report Number(s): mp-1204770
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
C-N-O-S-U
UC2S(NO2)4
crystal structure