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Title: Materials Data on UCr4H48C14(N15O11)2 by Materials Project

Abstract

UCr4C6H14(N2O3)6(CN3H6)2(C3N6H9O)2(H2O)2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two guanidinium molecules, two water molecules, two C3N6H9O clusters, and one UCr4C6H14(N2O3)6 cluster. In each C3N6H9O cluster, there are three inequivalent C sites. In the first C site, C is bonded in a trigonal planar geometry to three N atoms. There is one shorter (1.34 Å) and two longer (1.36 Å) C–N bond length. In the second C site, C is bonded in a trigonal planar geometry to three N atoms. There is two shorter (1.33 Å) and one longer (1.37 Å) C–N bond length. In the third C site, C is bonded in a trigonal planar geometry to three N atoms. There are a spread of C–N bond distances ranging from 1.33–1.37 Å. There are six inequivalent N sites. In the first N site, N is bonded in a trigonal planar geometry to one C and two H atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the second N site, N is bonded in a bent 120 degrees geometry to two C atoms. In the third N site, N is bonded in a trigonal planar geometrymore » to one C and two H atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the fourth N site, N is bonded in a bent 120 degrees geometry to two C atoms. In the fifth N site, N is bonded in a trigonal planar geometry to one C and two H atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the sixth N site, N is bonded in a trigonal planar geometry to two C and one H atom. The N–H bond length is 1.06 Å. There are nine inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one N atom. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the third H site, H is bonded in a linear geometry to one N and one O atom. The H–O bond length is 1.61 Å. In the fourth H site, H is bonded in a single-bond geometry to one N atom. In the fifth H site, H is bonded in a single-bond geometry to one N atom. In the sixth H site, H is bonded in a single-bond geometry to one N atom. In the seventh H site, H is bonded in a single-bond geometry to one N atom. In the eighth H site, H is bonded in a single-bond geometry to one N atom. In the ninth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. O is bonded in a distorted trigonal planar geometry to three H atoms. In the UCr4C6H14(N2O3)6 cluster, U is bonded to six O atoms to form UO6 octahedra that share corners with four CrO4 tetrahedra. There are a spread of U–O bond distances ranging from 1.84–2.28 Å. There are two inequivalent Cr sites. In the first Cr site, Cr is bonded to four O atoms to form CrO4 tetrahedra that share a cornercorner with one UO6 octahedra. The corner-sharing octahedral tilt angles are 40°. There is three shorter (1.65 Å) and one longer (1.73 Å) Cr–O bond length. In the second Cr site, Cr is bonded to four O atoms to form CrO4 tetrahedra that share a cornercorner with one UO6 octahedra. The corner-sharing octahedral tilt angles are 37°. There is three shorter (1.65 Å) and one longer (1.73 Å) Cr–O bond length. There are three inequivalent C sites. In the first C site, C is bonded in a trigonal planar geometry to three N atoms. There is two shorter (1.33 Å) and one longer (1.37 Å) C–N bond length. In the second C site, C is bonded in a trigonal planar geometry to three N atoms. There are a spread of C–N bond distances ranging from 1.33–1.37 Å. In the third C site, C is bonded in a trigonal planar geometry to three N atoms. There are a spread of C–N bond distances ranging from 1.33–1.37 Å. There are six inequivalent N sites. In the first N site, N is bonded in a trigonal planar geometry to one C and two H atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the second N site, N is bonded in a bent 120 degrees geometry to two C atoms. In the third N site, N is bonded in a bent 120 degrees geometry to two C atoms. In the fourth N site, N is bonded in a trigonal planar geometry to one C and two H atoms. Both N–H bond lengths are 1.03 Å. In the fifth N site, N is bonded in a trigonal planar geometry to one C and two H atoms. There is one shorter (1.03 Å) and one longer (1.04 Å) N–H bond length. In the sixth N site, N is bonded in a trigonal planar geometry to two C and one H atom. The N–H bond length is 1.06 Å. There are seven inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one N atom. In the second H site, H is bonded in a single-bond geometry to one N atom. In the third H site, H is bonded in a single-bond geometry to one N atom. In the fourth H site, H is bonded in a single-bond geometry to one N atom. In the fifth H site, H is bonded in a single-bond geometry to one N atom. In the sixth H site, H is bonded in a linear geometry to one N and one O atom. The H–O bond length is 1.57 Å. In the seventh H site, H is bonded in a single-bond geometry to one N atom. There are nine inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one U and one Cr atom. In the second O site, O is bonded in a single-bond geometry to one U atom. In the third O site, O is bonded in a single-bond geometry to one Cr atom. In the fourth O site, O is bonded in a single-bond geometry to one Cr atom. In the fifth O site, O is bonded in a bent 120 degrees geometry to one Cr and one H atom. In the sixth O site, O is bonded in a single-bond geometry to one Cr atom. In the seventh O site, O is bonded in a single-bond geometry to one Cr atom. In the eighth O site, O is bonded in a bent 150 degrees geometry to one U and one Cr atom. In the ninth O site, O is bonded in a single-bond geometry to one Cr atom.« less

Publication Date:
Other Number(s):
mp-1208461
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; UCr4H48C14(N15O11)2; C-Cr-H-N-O-U
OSTI Identifier:
1685798
DOI:
https://doi.org/10.17188/1685798

Citation Formats

The Materials Project. Materials Data on UCr4H48C14(N15O11)2 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1685798.
The Materials Project. Materials Data on UCr4H48C14(N15O11)2 by Materials Project. United States. doi:https://doi.org/10.17188/1685798
The Materials Project. 2019. "Materials Data on UCr4H48C14(N15O11)2 by Materials Project". United States. doi:https://doi.org/10.17188/1685798. https://www.osti.gov/servlets/purl/1685798. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1685798,
title = {Materials Data on UCr4H48C14(N15O11)2 by Materials Project},
author = {The Materials Project},
abstractNote = {UCr4C6H14(N2O3)6(CN3H6)2(C3N6H9O)2(H2O)2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two guanidinium molecules, two water molecules, two C3N6H9O clusters, and one UCr4C6H14(N2O3)6 cluster. In each C3N6H9O cluster, there are three inequivalent C sites. In the first C site, C is bonded in a trigonal planar geometry to three N atoms. There is one shorter (1.34 Å) and two longer (1.36 Å) C–N bond length. In the second C site, C is bonded in a trigonal planar geometry to three N atoms. There is two shorter (1.33 Å) and one longer (1.37 Å) C–N bond length. In the third C site, C is bonded in a trigonal planar geometry to three N atoms. There are a spread of C–N bond distances ranging from 1.33–1.37 Å. There are six inequivalent N sites. In the first N site, N is bonded in a trigonal planar geometry to one C and two H atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the second N site, N is bonded in a bent 120 degrees geometry to two C atoms. In the third N site, N is bonded in a trigonal planar geometry to one C and two H atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the fourth N site, N is bonded in a bent 120 degrees geometry to two C atoms. In the fifth N site, N is bonded in a trigonal planar geometry to one C and two H atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the sixth N site, N is bonded in a trigonal planar geometry to two C and one H atom. The N–H bond length is 1.06 Å. There are nine inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one N atom. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the third H site, H is bonded in a linear geometry to one N and one O atom. The H–O bond length is 1.61 Å. In the fourth H site, H is bonded in a single-bond geometry to one N atom. In the fifth H site, H is bonded in a single-bond geometry to one N atom. In the sixth H site, H is bonded in a single-bond geometry to one N atom. In the seventh H site, H is bonded in a single-bond geometry to one N atom. In the eighth H site, H is bonded in a single-bond geometry to one N atom. In the ninth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. O is bonded in a distorted trigonal planar geometry to three H atoms. In the UCr4C6H14(N2O3)6 cluster, U is bonded to six O atoms to form UO6 octahedra that share corners with four CrO4 tetrahedra. There are a spread of U–O bond distances ranging from 1.84–2.28 Å. There are two inequivalent Cr sites. In the first Cr site, Cr is bonded to four O atoms to form CrO4 tetrahedra that share a cornercorner with one UO6 octahedra. The corner-sharing octahedral tilt angles are 40°. There is three shorter (1.65 Å) and one longer (1.73 Å) Cr–O bond length. In the second Cr site, Cr is bonded to four O atoms to form CrO4 tetrahedra that share a cornercorner with one UO6 octahedra. The corner-sharing octahedral tilt angles are 37°. There is three shorter (1.65 Å) and one longer (1.73 Å) Cr–O bond length. There are three inequivalent C sites. In the first C site, C is bonded in a trigonal planar geometry to three N atoms. There is two shorter (1.33 Å) and one longer (1.37 Å) C–N bond length. In the second C site, C is bonded in a trigonal planar geometry to three N atoms. There are a spread of C–N bond distances ranging from 1.33–1.37 Å. In the third C site, C is bonded in a trigonal planar geometry to three N atoms. There are a spread of C–N bond distances ranging from 1.33–1.37 Å. There are six inequivalent N sites. In the first N site, N is bonded in a trigonal planar geometry to one C and two H atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the second N site, N is bonded in a bent 120 degrees geometry to two C atoms. In the third N site, N is bonded in a bent 120 degrees geometry to two C atoms. In the fourth N site, N is bonded in a trigonal planar geometry to one C and two H atoms. Both N–H bond lengths are 1.03 Å. In the fifth N site, N is bonded in a trigonal planar geometry to one C and two H atoms. There is one shorter (1.03 Å) and one longer (1.04 Å) N–H bond length. In the sixth N site, N is bonded in a trigonal planar geometry to two C and one H atom. The N–H bond length is 1.06 Å. There are seven inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one N atom. In the second H site, H is bonded in a single-bond geometry to one N atom. In the third H site, H is bonded in a single-bond geometry to one N atom. In the fourth H site, H is bonded in a single-bond geometry to one N atom. In the fifth H site, H is bonded in a single-bond geometry to one N atom. In the sixth H site, H is bonded in a linear geometry to one N and one O atom. The H–O bond length is 1.57 Å. In the seventh H site, H is bonded in a single-bond geometry to one N atom. There are nine inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one U and one Cr atom. In the second O site, O is bonded in a single-bond geometry to one U atom. In the third O site, O is bonded in a single-bond geometry to one Cr atom. In the fourth O site, O is bonded in a single-bond geometry to one Cr atom. In the fifth O site, O is bonded in a bent 120 degrees geometry to one Cr and one H atom. In the sixth O site, O is bonded in a single-bond geometry to one Cr atom. In the seventh O site, O is bonded in a single-bond geometry to one Cr atom. In the eighth O site, O is bonded in a bent 150 degrees geometry to one U and one Cr atom. In the ninth O site, O is bonded in a single-bond geometry to one Cr atom.},
doi = {10.17188/1685798},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}