Materials Data on Cs2ZnAgC5(SN)5 by Materials Project

doi:10.17188/1676273

Title: Materials Data on Cs2ZnAgC5(SN)5 by Materials Project

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Abstract

Cs2AgZnC5(NS)5 crystallizes in the orthorhombic Pmn2_1 space group. The structure is two-dimensional and consists of one Cs2AgZnC5(NS)5 sheet oriented in the (1, 0, 0) direction. Cs1+ is bonded in a 1-coordinate geometry to one N3- atom. The Cs–N bond length is 3.15 Å. Ag1+ is bonded in a distorted tetrahedral geometry to four S2- atoms. There are a spread of Ag–S bond distances ranging from 2.60–2.71 Å. Zn2+ is bonded in a tetrahedral geometry to four N3- atoms. There are a spread of Zn–N bond distances ranging from 1.95–1.99 Å. There are four inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a linear geometry to one N3- and one S2- atom. The C–N bond length is 1.18 Å. The C–S bond length is 1.64 Å. In the second C4+ site, C4+ is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.19 Å. The C–S bond length is 1.62 Å. In the third C4+ site, C4+ is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.19 Å. The C–S bond length is 1.62 Å. In the fourthmore »« less

Authors:: The Materials Project

Publication Date:: 2019-01-12

Other Number(s):: mp-1203581

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; Cs2ZnAgC5(SN)5; Ag-C-Cs-N-S-Zn

OSTI Identifier:: 1676273

DOI:: https://doi.org/10.17188/1676273

Citation Formats


                    The Materials Project. Materials Data on Cs2ZnAgC5(SN)5 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1676273.

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                    The Materials Project. Materials Data on Cs2ZnAgC5(SN)5 by Materials Project.  United States.  doi:https://doi.org/10.17188/1676273

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                    The Materials Project. 2019.  
"Materials Data on Cs2ZnAgC5(SN)5 by Materials Project".  United States.  doi:https://doi.org/10.17188/1676273.  https://www.osti.gov/servlets/purl/1676273. Pub date:Sat Jan 12 00:00:00 EST 2019

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@article{osti_1676273,

  title        = {Materials Data on Cs2ZnAgC5(SN)5 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Cs2AgZnC5(NS)5 crystallizes in the orthorhombic Pmn2_1 space group. The structure is two-dimensional and consists of one Cs2AgZnC5(NS)5 sheet oriented in the (1, 0, 0) direction. Cs1+ is bonded in a 1-coordinate geometry to one N3- atom. The Cs–N bond length is 3.15 Å. Ag1+ is bonded in a distorted tetrahedral geometry to four S2- atoms. There are a spread of Ag–S bond distances ranging from 2.60–2.71 Å. Zn2+ is bonded in a tetrahedral geometry to four N3- atoms. There are a spread of Zn–N bond distances ranging from 1.95–1.99 Å. There are four inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a linear geometry to one N3- and one S2- atom. The C–N bond length is 1.18 Å. The C–S bond length is 1.64 Å. In the second C4+ site, C4+ is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.19 Å. The C–S bond length is 1.62 Å. In the third C4+ site, C4+ is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.19 Å. The C–S bond length is 1.62 Å. In the fourth C4+ site, C4+ is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.19 Å. The C–S bond length is 1.61 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted linear geometry to one Zn2+ and one C4+ atom. In the second N3- site, N3- is bonded in a distorted linear geometry to one Zn2+ and one C4+ atom. In the third N3- site, N3- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one C4+ atom. In the fourth N3- site, N3- is bonded in a bent 150 degrees geometry to one Zn2+ and one C4+ atom. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to one Ag1+ and one C4+ atom. In the second S2- site, S2- is bonded in a distorted water-like geometry to one Ag1+ and one C4+ atom. In the third S2- site, S2- is bonded in a water-like geometry to one Ag1+ and one C4+ atom. In the fourth S2- site, S2- is bonded in a distorted single-bond geometry to one C4+ atom.},

  doi          = {10.17188/1676273},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2019},

  month        = {1}

}

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DOI: https://doi.org/10.17188/1676273

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