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Title: Materials Data on TbAgH10C20(N3O4)2 by Materials Project

Abstract

Tb(CO2)4AgH4(CN)6(C)4(CH)6 crystallizes in the monoclinic C2/c space group. The structure is one-dimensional and consists of sixteen methane molecules; twenty-four methane molecules; four AgH4(CN)6 clusters; and two Tb(CO2)4 ribbons oriented in the (0, 0, 1) direction. In each AgH4(CN)6 cluster, Ag1+ is bonded in a distorted linear geometry to two equivalent N3- atoms. Both Ag–N bond lengths are 2.11 Å. There are three inequivalent C1+ sites. In the first 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 1.08 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 (1.31 Å) and one longer (1.37 Å) C–N bond length. The C–H bond length is 1.08 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. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to three C1+ atoms. In the second N3- site, N3- ismore » 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 third N3- site, N3- is bonded in a distorted single-bond geometry to one C1+ and one N3- atom. There are two 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 each Tb(CO2)4 ribbon, Tb3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Tb–O bond distances ranging from 2.32–2.50 Å. There are two 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 (1.28 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 (1.26 Å) and one longer (1.27 Å) C–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Tb3+ and one C1+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to one Tb3+ and one C1+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Tb3+ and one C1+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Tb3+ and one C1+ atom.« less

Publication Date:
Other Number(s):
mp-1199708
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; TbAgH10C20(N3O4)2; Ag-C-H-N-O-Tb
OSTI Identifier:
1677258
DOI:
https://doi.org/10.17188/1677258

Citation Formats

The Materials Project. Materials Data on TbAgH10C20(N3O4)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1677258.
The Materials Project. Materials Data on TbAgH10C20(N3O4)2 by Materials Project. United States. doi:https://doi.org/10.17188/1677258
The Materials Project. 2020. "Materials Data on TbAgH10C20(N3O4)2 by Materials Project". United States. doi:https://doi.org/10.17188/1677258. https://www.osti.gov/servlets/purl/1677258. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1677258,
title = {Materials Data on TbAgH10C20(N3O4)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Tb(CO2)4AgH4(CN)6(C)4(CH)6 crystallizes in the monoclinic C2/c space group. The structure is one-dimensional and consists of sixteen methane molecules; twenty-four methane molecules; four AgH4(CN)6 clusters; and two Tb(CO2)4 ribbons oriented in the (0, 0, 1) direction. In each AgH4(CN)6 cluster, Ag1+ is bonded in a distorted linear geometry to two equivalent N3- atoms. Both Ag–N bond lengths are 2.11 Å. There are three inequivalent C1+ sites. In the first 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 1.08 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 (1.31 Å) and one longer (1.37 Å) C–N bond length. The C–H bond length is 1.08 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. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to three C1+ atoms. In the second 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 third N3- site, N3- is bonded in a distorted single-bond geometry to one C1+ and one N3- atom. There are two 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 each Tb(CO2)4 ribbon, Tb3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Tb–O bond distances ranging from 2.32–2.50 Å. There are two 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 (1.28 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 (1.26 Å) and one longer (1.27 Å) C–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Tb3+ and one C1+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to one Tb3+ and one C1+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Tb3+ and one C1+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Tb3+ and one C1+ atom.},
doi = {10.17188/1677258},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}