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Title: Materials Data on UH12C4SN2O9 by Materials Project

Abstract

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 themore » 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.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-698296
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; UH12C4SN2O9; C-H-N-O-S-U
OSTI Identifier:
1285313
DOI:
10.17188/1285313

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on UH12C4SN2O9 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1285313.
Persson, Kristin, & Project, Materials. Materials Data on UH12C4SN2O9 by Materials Project. United States. doi:10.17188/1285313.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on UH12C4SN2O9 by Materials Project". United States. doi:10.17188/1285313. https://www.osti.gov/servlets/purl/1285313. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1285313,
title = {Materials Data on UH12C4SN2O9 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {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.},
doi = {10.17188/1285313},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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