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Title: Materials Data on TbAgH18C20(NO2)6 by Materials Project

Abstract

TbH8(CO3)4AgH4(CN)6(C)4(CH)6 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of eight methane molecules, twelve methane molecules, one AgH4(CN)6 cluster, and two TbH8(CO3)4 clusters. In the AgH4(CN)6 cluster, Ag1+ is bonded in a 3-coordinate geometry to three N3- atoms. There are two shorter (2.18 Å) and one longer (2.37 Å) Ag–N bond lengths. There are six inequivalent C1+ sites. In the first C1+ site, C1+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.43 Å. In the second C1+ site, C1+ is bonded in a trigonal planar geometry to two N3- and one H1+ atom. There is one shorter (1.32 Å) and one longer (1.37 Å) C–N bond length. The C–H bond length is 1.09 Å. In the third C1+ site, C1+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.43 Å. In the fourth C1+ site, C1+ is bonded in a trigonal planar geometry to two N3- and one H1+ atom. There is one shorter (1.32 Å) and one longer (1.36 Å) C–N bond length. The C–H bond length is 1.09 Å. In the fifth C1+ site, C1+ is bonded inmore » a trigonal planar geometry to two N3- and one H1+ atom. There is one shorter (1.32 Å) and one longer (1.37 Å) C–N bond length. The C–H bond length is 1.09 Å. In the sixth C1+ site, C1+ is bonded in a trigonal planar geometry to two N3- and one H1+ atom. There is one shorter (1.32 Å) and one longer (1.37 Å) C–N bond length. The C–H bond length is 1.08 Å. There are six inequivalent N3- sites. In the first N3- site, N3- is bonded in a 3-coordinate geometry to one Ag1+, one C1+, and one N3- atom. The N–N bond length is 1.38 Å. In the second N3- site, N3- is bonded in a distorted trigonal planar geometry to one Ag1+, one C1+, and one N3- atom. The N–N bond length is 1.38 Å. In the third N3- site, N3- is bonded in a distorted single-bond geometry to one C1+ and one N3- atom. In the fourth N3- site, N3- is bonded in a distorted trigonal planar geometry to one Ag1+, one C1+, and one N3- atom. In the fifth N3- site, N3- is bonded in a trigonal planar geometry to three C1+ atoms. In the sixth N3- site, N3- is bonded in a trigonal planar geometry to three C1+ atoms. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C1+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C1+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C1+ atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C1+ atom. In each TbH8(CO3)4 cluster, Tb3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Tb–O bond distances ranging from 2.32–2.62 Å. There are four inequivalent C1+ sites. In the first C1+ site, C1+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.27 Å) and one longer (1.29 Å) C–O bond length. In the second C1+ site, C1+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.27 Å) and one longer (1.28 Å) C–O bond length. In the third C1+ site, C1+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.27 Å) and one longer (1.29 Å) C–O bond length. In the fourth C1+ site, C1+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.27 Å) and one longer (1.28 Å) C–O bond length. There are eight inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.57 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the seventh 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 eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Tb3+ and one C1+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Tb3+ and one C1+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Tb3+ and one C1+ atom. In the fourth O2- site, O2- is bonded in a water-like geometry to one Tb3+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a water-like geometry to one Tb3+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a single-bond geometry to one C1+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Tb3+ and one C1+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one C1+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one Tb3+ and one C1+ atom. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to one C1+ and one H1+ atom. In the eleventh O2- site, O2- is bonded in a distorted water-like geometry to one Tb3+ and two H1+ atoms. In the twelfth O2- site, O2- is bonded in a water-like geometry to one Tb3+ and two H1+ atoms.« less

Publication Date:
Other Number(s):
mp-1217856
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; TbAgH18C20(NO2)6; Ag-C-H-N-O-Tb
OSTI Identifier:
1653486
DOI:
10.17188/1653486

Citation Formats

The Materials Project. Materials Data on TbAgH18C20(NO2)6 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1653486.
The Materials Project. Materials Data on TbAgH18C20(NO2)6 by Materials Project. United States. doi:10.17188/1653486.
The Materials Project. 2019. "Materials Data on TbAgH18C20(NO2)6 by Materials Project". United States. doi:10.17188/1653486. https://www.osti.gov/servlets/purl/1653486. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1653486,
title = {Materials Data on TbAgH18C20(NO2)6 by Materials Project},
author = {The Materials Project},
abstractNote = {TbH8(CO3)4AgH4(CN)6(C)4(CH)6 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of eight methane molecules, twelve methane molecules, one AgH4(CN)6 cluster, and two TbH8(CO3)4 clusters. In the AgH4(CN)6 cluster, Ag1+ is bonded in a 3-coordinate geometry to three N3- atoms. There are two shorter (2.18 Å) and one longer (2.37 Å) Ag–N bond lengths. There are six inequivalent C1+ sites. In the first C1+ site, C1+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.43 Å. In the second C1+ site, C1+ is bonded in a trigonal planar geometry to two N3- and one H1+ atom. There is one shorter (1.32 Å) and one longer (1.37 Å) C–N bond length. The C–H bond length is 1.09 Å. In the third C1+ site, C1+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.43 Å. In the fourth C1+ site, C1+ is bonded in a trigonal planar geometry to two N3- and one H1+ atom. There is one shorter (1.32 Å) and one longer (1.36 Å) C–N bond length. The C–H bond length is 1.09 Å. In the fifth C1+ site, C1+ is bonded in a trigonal planar geometry to two N3- and one H1+ atom. There is one shorter (1.32 Å) and one longer (1.37 Å) C–N bond length. The C–H bond length is 1.09 Å. In the sixth C1+ site, C1+ is bonded in a trigonal planar geometry to two N3- and one H1+ atom. There is one shorter (1.32 Å) and one longer (1.37 Å) C–N bond length. The C–H bond length is 1.08 Å. There are six inequivalent N3- sites. In the first N3- site, N3- is bonded in a 3-coordinate geometry to one Ag1+, one C1+, and one N3- atom. The N–N bond length is 1.38 Å. In the second N3- site, N3- is bonded in a distorted trigonal planar geometry to one Ag1+, one C1+, and one N3- atom. The N–N bond length is 1.38 Å. In the third N3- site, N3- is bonded in a distorted single-bond geometry to one C1+ and one N3- atom. In the fourth N3- site, N3- is bonded in a distorted trigonal planar geometry to one Ag1+, one C1+, and one N3- atom. In the fifth N3- site, N3- is bonded in a trigonal planar geometry to three C1+ atoms. In the sixth N3- site, N3- is bonded in a trigonal planar geometry to three C1+ atoms. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C1+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C1+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C1+ atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C1+ atom. In each TbH8(CO3)4 cluster, Tb3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Tb–O bond distances ranging from 2.32–2.62 Å. There are four inequivalent C1+ sites. In the first C1+ site, C1+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.27 Å) and one longer (1.29 Å) C–O bond length. In the second C1+ site, C1+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.27 Å) and one longer (1.28 Å) C–O bond length. In the third C1+ site, C1+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.27 Å) and one longer (1.29 Å) C–O bond length. In the fourth C1+ site, C1+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.27 Å) and one longer (1.28 Å) C–O bond length. There are eight inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.57 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the seventh 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 eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Tb3+ and one C1+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Tb3+ and one C1+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Tb3+ and one C1+ atom. In the fourth O2- site, O2- is bonded in a water-like geometry to one Tb3+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a water-like geometry to one Tb3+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a single-bond geometry to one C1+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Tb3+ and one C1+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one C1+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one Tb3+ and one C1+ atom. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to one C1+ and one H1+ atom. In the eleventh O2- site, O2- is bonded in a distorted water-like geometry to one Tb3+ and two H1+ atoms. In the twelfth O2- site, O2- is bonded in a water-like geometry to one Tb3+ and two H1+ atoms.},
doi = {10.17188/1653486},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}

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