Materials Data on TbAgH10C20(N3O4)2 by Materials Project

doi:10.17188/1677258

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

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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 »« less

Authors:: The Materials Project

Publication Date:: Sat May 02 00:00:00 EDT 2020

Other Number(s):: mp-1199708

DOE Contract Number:: AC02-05CH11231; EDCBEE

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)

Collaborations:: MIT; UC Berkeley; Duke; U Louvain

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.

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                    The Materials Project. Materials Data on TbAgH10C20(N3O4)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1677258

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                    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

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@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         = {Sat May 02 00:00:00 EDT 2020},

  month        = {Sat May 02 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1677258

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