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Title: Materials Data on ThH28C12(N2O3)6 by Materials Project

Abstract

Th(CO2)8(CN3H6)4(H2O)2 crystallizes in the monoclinic C2/c space group. The structure is one-dimensional and consists of sixteen guanidinium molecules; eight water molecules; and two Th(CO2)8 ribbons oriented in the (0, 0, 1) direction. In each Th(CO2)8 ribbon, Th4+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Th–O bond distances ranging from 2.45–2.62 Å. There are four inequivalent C+3.33+ sites. In the first C+3.33+ site, C+3.33+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.27 Å. In the second C+3.33+ site, C+3.33+ 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 C+3.33+ site, C+3.33+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.29 Å) C–O bond length. In the fourth C+3.33+ site, C+3.33+ 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. There are eight inequivalent O2- sites. In the first O2- site, O2- is bondedmore » in a distorted single-bond geometry to one Th4+ and one C+3.33+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Th4+ and one C+3.33+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+3.33+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Th4+ and one C+3.33+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Th4+ and one C+3.33+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Th4+ and one C+3.33+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one C+3.33+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one C+3.33+ atom.« less

Publication Date:
Other Number(s):
mp-1200732
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; ThH28C12(N2O3)6; C-H-N-O-Th
OSTI Identifier:
1745180
DOI:
https://doi.org/10.17188/1745180

Citation Formats

The Materials Project. Materials Data on ThH28C12(N2O3)6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1745180.
The Materials Project. Materials Data on ThH28C12(N2O3)6 by Materials Project. United States. doi:https://doi.org/10.17188/1745180
The Materials Project. 2020. "Materials Data on ThH28C12(N2O3)6 by Materials Project". United States. doi:https://doi.org/10.17188/1745180. https://www.osti.gov/servlets/purl/1745180. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1745180,
title = {Materials Data on ThH28C12(N2O3)6 by Materials Project},
author = {The Materials Project},
abstractNote = {Th(CO2)8(CN3H6)4(H2O)2 crystallizes in the monoclinic C2/c space group. The structure is one-dimensional and consists of sixteen guanidinium molecules; eight water molecules; and two Th(CO2)8 ribbons oriented in the (0, 0, 1) direction. In each Th(CO2)8 ribbon, Th4+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Th–O bond distances ranging from 2.45–2.62 Å. There are four inequivalent C+3.33+ sites. In the first C+3.33+ site, C+3.33+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.27 Å. In the second C+3.33+ site, C+3.33+ 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 C+3.33+ site, C+3.33+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.29 Å) C–O bond length. In the fourth C+3.33+ site, C+3.33+ 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. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Th4+ and one C+3.33+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Th4+ and one C+3.33+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+3.33+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Th4+ and one C+3.33+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Th4+ and one C+3.33+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Th4+ and one C+3.33+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one C+3.33+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one C+3.33+ atom.},
doi = {10.17188/1745180},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}