Materials Data on CsC3(SeN)3 by Materials Project

doi:10.17188/1275319

Title: Materials Data on CsC3(SeN)3 by Materials Project

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Abstract

CsC3(NSe)3 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of two CsC3(NSe)3 sheets oriented in the (0, 1, 0) direction. Cs1+ is bonded in a 6-coordinate geometry to six N+2.33- atoms. There are a spread of Cs–N bond distances ranging from 3.29–3.36 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a single-bond geometry to one N+2.33- and one Se2- atom. The C–N bond length is 1.17 Å. The C–Se bond length is 1.84 Å. In the second C4+ site, C4+ is bonded in a distorted single-bond geometry to one N+2.33- and one Se2- atom. The C–N bond length is 1.18 Å. The C–Se bond length is 1.83 Å. There are two inequivalent N+2.33- sites. In the first N+2.33- site, N+2.33- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one C4+ atom. In the second N+2.33- site, N+2.33- is bonded in a single-bond geometry to two equivalent Cs1+ and one C4+ atom. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted single-bond geometry to one C4+ atom. In the second Se2- site, Se2- is bonded inmore »« less

Publication Date:: 2020-07-15

Other Number(s):: mp-569889

DOE Contract Number:: AC02-05CH11231

Research Org.:: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Collaborations:: The Materials Project; MIT; UC Berkeley; Duke; U Louvain

Subject:: 36 MATERIALS SCIENCE; C-Cs-N-Se; CsC3(SeN)3; crystal structure

OSTI Identifier:: 1275319

DOI:: https://doi.org/10.17188/1275319

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                    Materials Data on CsC3(SeN)3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1275319.

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                    Materials Data on CsC3(SeN)3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1275319

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                    2020.  
"Materials Data on CsC3(SeN)3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1275319.  https://www.osti.gov/servlets/purl/1275319. Pub date:Wed Jul 15 04:00:00 UTC 2020

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@article{osti_1275319,

  title        = {Materials Data on CsC3(SeN)3 by Materials Project},

  
  abstractNote = {CsC3(NSe)3 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of two CsC3(NSe)3 sheets oriented in the (0, 1, 0) direction. Cs1+ is bonded in a 6-coordinate geometry to six N+2.33- atoms. There are a spread of Cs–N bond distances ranging from 3.29–3.36 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a single-bond geometry to one N+2.33- and one Se2- atom. The C–N bond length is 1.17 Å. The C–Se bond length is 1.84 Å. In the second C4+ site, C4+ is bonded in a distorted single-bond geometry to one N+2.33- and one Se2- atom. The C–N bond length is 1.18 Å. The C–Se bond length is 1.83 Å. There are two inequivalent N+2.33- sites. In the first N+2.33- site, N+2.33- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one C4+ atom. In the second N+2.33- site, N+2.33- is bonded in a single-bond geometry to two equivalent Cs1+ and one C4+ atom. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted single-bond geometry to one C4+ atom. In the second Se2- site, Se2- is bonded in a 1-coordinate geometry to one C4+ atom.},

  doi          = {10.17188/1275319},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1275319

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