Materials Data on Cs2ZnN12 by Materials Project

doi:10.17188/1276743

Title: Materials Data on Cs2ZnN12 by Materials Project

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Abstract

Cs2ZnN12 crystallizes in the orthorhombic Pca2_1 space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 12-coordinate geometry to eight N+0.33- atoms. There are a spread of Cs–N bond distances ranging from 3.21–3.50 Å. In the second Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine N+0.33- atoms. There are a spread of Cs–N bond distances ranging from 3.24–3.61 Å. Zn2+ is bonded in a distorted tetrahedral geometry to four N+0.33- atoms. There are a spread of Zn–N bond distances ranging from 2.02–2.07 Å. There are twelve inequivalent N+0.33- sites. In the first N+0.33- site, N+0.33- is bonded in a linear geometry to two N+0.33- atoms. There is one shorter (1.17 Å) and one longer (1.20 Å) N–N bond length. In the second N+0.33- site, N+0.33- is bonded in a 1-coordinate geometry to two Cs1+, one Zn2+, and one N+0.33- atom. The N–N bond length is 1.20 Å. In the third N+0.33- site, N+0.33- is bonded in a 4-coordinate geometry to three Cs1+ and one N+0.33- atom. The N–N bond length is 1.17 Å. In the fourth N+0.33- site, N+0.33- is bonded in a 3-coordinate geometrymore »« less

Authors:: The Materials Project

Publication Date:: 2020-04-30

Other Number(s):: mp-579919

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; Cs2ZnN12; Cs-N-Zn

OSTI Identifier:: 1276743

DOI:: https://doi.org/10.17188/1276743

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                    The Materials Project. Materials Data on Cs2ZnN12 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1276743.

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                    The Materials Project. Materials Data on Cs2ZnN12 by Materials Project.  United States.  doi:https://doi.org/10.17188/1276743

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                    The Materials Project. 2020.  
"Materials Data on Cs2ZnN12 by Materials Project".  United States.  doi:https://doi.org/10.17188/1276743.  https://www.osti.gov/servlets/purl/1276743. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1276743,

  title        = {Materials Data on Cs2ZnN12 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Cs2ZnN12 crystallizes in the orthorhombic Pca2_1 space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 12-coordinate geometry to eight N+0.33- atoms. There are a spread of Cs–N bond distances ranging from 3.21–3.50 Å. In the second Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine N+0.33- atoms. There are a spread of Cs–N bond distances ranging from 3.24–3.61 Å. Zn2+ is bonded in a distorted tetrahedral geometry to four N+0.33- atoms. There are a spread of Zn–N bond distances ranging from 2.02–2.07 Å. There are twelve inequivalent N+0.33- sites. In the first N+0.33- site, N+0.33- is bonded in a linear geometry to two N+0.33- atoms. There is one shorter (1.17 Å) and one longer (1.20 Å) N–N bond length. In the second N+0.33- site, N+0.33- is bonded in a 1-coordinate geometry to two Cs1+, one Zn2+, and one N+0.33- atom. The N–N bond length is 1.20 Å. In the third N+0.33- site, N+0.33- is bonded in a 4-coordinate geometry to three Cs1+ and one N+0.33- atom. The N–N bond length is 1.17 Å. In the fourth N+0.33- site, N+0.33- is bonded in a 3-coordinate geometry to two equivalent Cs1+ and one N+0.33- atom. The N–N bond length is 1.17 Å. In the fifth N+0.33- site, N+0.33- is bonded in a distorted see-saw-like geometry to three Cs1+ and one N+0.33- atom. In the sixth N+0.33- site, N+0.33- is bonded in a 2-coordinate geometry to two equivalent Cs1+ and one N+0.33- atom. The N–N bond length is 1.18 Å. In the seventh N+0.33- site, N+0.33- is bonded in a linear geometry to two N+0.33- atoms. In the eighth N+0.33- site, N+0.33- is bonded in a linear geometry to two N+0.33- atoms. The N–N bond length is 1.21 Å. In the ninth N+0.33- site, N+0.33- is bonded in a 1-coordinate geometry to two equivalent Cs1+, one Zn2+, and one N+0.33- atom. In the tenth N+0.33- site, N+0.33- is bonded in a distorted linear geometry to two N+0.33- atoms. The N–N bond length is 1.20 Å. In the eleventh N+0.33- site, N+0.33- is bonded in a 1-coordinate geometry to one Cs1+, one Zn2+, and one N+0.33- atom. In the twelfth N+0.33- site, N+0.33- is bonded in a 1-coordinate geometry to two equivalent Cs1+, one Zn2+, and one N+0.33- atom.},

  doi          = {10.17188/1276743},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1276743

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