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Title: Materials Data on UH10C4S(NO3)3 by Materials Project

Abstract

UC4NSO8(NH4)2H2O crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of four ammonium molecules, two water molecules, and one UC4NSO8 cluster. In the UC4NSO8 cluster, U3+ is bonded in a distorted pentagonal bipyramidal geometry to one N3- and six O2- atoms. The U–N bond length is 2.37 Å. There are a spread of U–O bond distances ranging from 1.81–2.49 Å. There are four inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.20 Å. The C–S bond length is 1.60 Å. In the second C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.29 Å) C–O bond length. In the third C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.28 Å) C–O bond length. In the fourth C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length.more » N3- is bonded in a distorted linear geometry to one U3+ and one C4+ atom. S2- is bonded in a single-bond geometry to one C4+ atom. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one U3+ and one C4+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C4+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one U3+ and one C4+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C4+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one U3+ and one C4+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one U3+ and one C4+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one U3+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one U3+ atom.« less

Publication Date:
Other Number(s):
mp-1204315
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; UH10C4S(NO3)3; C-H-N-O-S-U
OSTI Identifier:
1652985
DOI:
https://doi.org/10.17188/1652985

Citation Formats

The Materials Project. Materials Data on UH10C4S(NO3)3 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1652985.
The Materials Project. Materials Data on UH10C4S(NO3)3 by Materials Project. United States. doi:https://doi.org/10.17188/1652985
The Materials Project. 2019. "Materials Data on UH10C4S(NO3)3 by Materials Project". United States. doi:https://doi.org/10.17188/1652985. https://www.osti.gov/servlets/purl/1652985. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1652985,
title = {Materials Data on UH10C4S(NO3)3 by Materials Project},
author = {The Materials Project},
abstractNote = {UC4NSO8(NH4)2H2O crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of four ammonium molecules, two water molecules, and one UC4NSO8 cluster. In the UC4NSO8 cluster, U3+ is bonded in a distorted pentagonal bipyramidal geometry to one N3- and six O2- atoms. The U–N bond length is 2.37 Å. There are a spread of U–O bond distances ranging from 1.81–2.49 Å. There are four inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.20 Å. The C–S bond length is 1.60 Å. In the second C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.29 Å) C–O bond length. In the third C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.28 Å) C–O bond length. In the fourth C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. N3- is bonded in a distorted linear geometry to one U3+ and one C4+ atom. S2- is bonded in a single-bond geometry to one C4+ atom. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one U3+ and one C4+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C4+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one U3+ and one C4+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C4+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one U3+ and one C4+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one U3+ and one C4+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one U3+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one U3+ atom.},
doi = {10.17188/1652985},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}