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Title: Materials Data on UH14C6(NO2)6 by Materials Project

Abstract

(UC4H2O11)2(CN3H6)4O2 crystallizes in the monoclinic Pc space group. The structure is zero-dimensional and consists of four guanidinium molecules, two water molecules, and two UC4H2O11 clusters. In each UC4H2O11 cluster, U4+ is bonded in a distorted pentagonal bipyramidal geometry to seven O2- atoms. There are a spread of U–O bond distances ranging from 1.82–2.42 Å. There are four inequivalent C4+ sites. In the first 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 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 (1.25 Å) and one longer (1.28 Å) C–O bond length. There are two inequivalent H1+ sites. In the first H1+ site, H1+more » is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one U4+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one U4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to 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 water-like geometry to one U4+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a single-bond geometry to one C4+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one C4+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one U4+ and one C4+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one U4+ and one C4+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one U4+ and one C4+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one U4+ and one C4+ atom.« less

Publication Date:
Other Number(s):
mp-1217415
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; UH14C6(NO2)6; C-H-N-O-U
OSTI Identifier:
1707539
DOI:
https://doi.org/10.17188/1707539

Citation Formats

The Materials Project. Materials Data on UH14C6(NO2)6 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1707539.
The Materials Project. Materials Data on UH14C6(NO2)6 by Materials Project. United States. doi:https://doi.org/10.17188/1707539
The Materials Project. 2019. "Materials Data on UH14C6(NO2)6 by Materials Project". United States. doi:https://doi.org/10.17188/1707539. https://www.osti.gov/servlets/purl/1707539. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1707539,
title = {Materials Data on UH14C6(NO2)6 by Materials Project},
author = {The Materials Project},
abstractNote = {(UC4H2O11)2(CN3H6)4O2 crystallizes in the monoclinic Pc space group. The structure is zero-dimensional and consists of four guanidinium molecules, two water molecules, and two UC4H2O11 clusters. In each UC4H2O11 cluster, U4+ is bonded in a distorted pentagonal bipyramidal geometry to seven O2- atoms. There are a spread of U–O bond distances ranging from 1.82–2.42 Å. There are four inequivalent C4+ sites. In the first 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 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 (1.25 Å) and one longer (1.28 Å) C–O bond length. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one U4+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one U4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to 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 water-like geometry to one U4+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a single-bond geometry to one C4+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one C4+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one U4+ and one C4+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one U4+ and one C4+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one U4+ and one C4+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one U4+ and one C4+ atom.},
doi = {10.17188/1707539},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}