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Title: Materials Data on UC2S(NO2)4 by Materials Project

Abstract

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 1.79–2.61 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a distorted trigonal planar geometry to two N1+ and one O2- atom. There is one shorter (1.33 Å) and one longer (1.34 Å) C–N bond length. The C–O bond length is 1.32 Å. In the second C4+ site, C4+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.21 Å. There are two inequivalent N1+ sites. In the first N1+ site, N1+ is bonded in a distorted single-bond geometry to one C4+ atom. In the second N1+ site, N1+ is bonded in a 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 spreadmore » 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 single-bond geometry to one U6+ 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 distorted bent 150 degrees geometry to one U6+ and one S2- atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+ and one S2- 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 single-bond geometry to one S2- atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+ and one C4+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one U6+ and one C4+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1203409
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Research Org.:
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; UC2S(NO2)4; C-N-O-S-U
OSTI Identifier:
1698473
DOI:
https://doi.org/10.17188/1698473

Citation Formats

The Materials Project. Materials Data on UC2S(NO2)4 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1698473.
The Materials Project. Materials Data on UC2S(NO2)4 by Materials Project. United States. doi:https://doi.org/10.17188/1698473
The Materials Project. 2019. "Materials Data on UC2S(NO2)4 by Materials Project". United States. doi:https://doi.org/10.17188/1698473. https://www.osti.gov/servlets/purl/1698473. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1698473,
title = {Materials Data on UC2S(NO2)4 by Materials Project},
author = {The Materials Project},
abstractNote = {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 1.79–2.61 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a distorted trigonal planar geometry to two N1+ and one O2- atom. There is one shorter (1.33 Å) and one longer (1.34 Å) C–N bond length. The C–O bond length is 1.32 Å. In the second C4+ site, C4+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.21 Å. There are two inequivalent N1+ sites. In the first N1+ site, N1+ is bonded in a distorted single-bond geometry to one C4+ atom. In the second N1+ site, N1+ is bonded in a 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 single-bond geometry to one U6+ 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 distorted bent 150 degrees geometry to one U6+ and one S2- atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+ and one S2- 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 single-bond geometry to one S2- atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+ and one C4+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one U6+ and one C4+ atom.},
doi = {10.17188/1698473},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}