Materials Data on ZnN6 by Materials Project

doi:10.17188/1734297

Title: Materials Data on ZnN6 by Materials Project

Dataset

Abstract

ZnN6 crystallizes in the orthorhombic Pnma space group. The structure is one-dimensional and consists of two ZnN6 ribbons oriented in the (1, 0, 0) direction. there are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four N+0.33- atoms to form distorted corner-sharing ZnN4 tetrahedra. There are a spread of Zn–N bond distances ranging from 2.01–2.04 Å. In the second Zn2+ site, Zn2+ is bonded in a distorted see-saw-like geometry to four N+0.33- atoms. There are a spread of Zn–N bond distances ranging from 2.01–2.10 Å. There are eleven 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 (1.15 Å) and one longer (1.22 Å) N–N bond length. In the second N+0.33- site, N+0.33- is bonded in a linear geometry to two equivalent N+0.33- atoms. Both N–N bond lengths are 1.18 Å. In the third N+0.33- site, N+0.33- is bonded in a distorted trigonal planar geometry to two equivalent Zn2+ and one N+0.33- atom. The N–N bond length is 1.23 Å. In the fourth N+0.33- site, N+0.33- is bonded in a single-bond geometry to one N+0.33- atom. The N–N bond length ismore »« less

Authors:: The Materials Project

Publication Date:: 2020-04-29

Other Number(s):: mp-1208632

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; ZnN6; N-Zn

OSTI Identifier:: 1734297

DOI:: https://doi.org/10.17188/1734297

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                    The Materials Project. Materials Data on ZnN6 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1734297.

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                    The Materials Project. Materials Data on ZnN6 by Materials Project.  United States.  doi:https://doi.org/10.17188/1734297

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                    The Materials Project. 2020.  
"Materials Data on ZnN6 by Materials Project".  United States.  doi:https://doi.org/10.17188/1734297.  https://www.osti.gov/servlets/purl/1734297. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1734297,

  title        = {Materials Data on ZnN6 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {ZnN6 crystallizes in the orthorhombic Pnma space group. The structure is one-dimensional and consists of two ZnN6 ribbons oriented in the (1, 0, 0) direction. there are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four N+0.33- atoms to form distorted corner-sharing ZnN4 tetrahedra. There are a spread of Zn–N bond distances ranging from 2.01–2.04 Å. In the second Zn2+ site, Zn2+ is bonded in a distorted see-saw-like geometry to four N+0.33- atoms. There are a spread of Zn–N bond distances ranging from 2.01–2.10 Å. There are eleven 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 (1.15 Å) and one longer (1.22 Å) N–N bond length. In the second N+0.33- site, N+0.33- is bonded in a linear geometry to two equivalent N+0.33- atoms. Both N–N bond lengths are 1.18 Å. In the third N+0.33- site, N+0.33- is bonded in a distorted trigonal planar geometry to two equivalent Zn2+ and one N+0.33- atom. The N–N bond length is 1.23 Å. In the fourth N+0.33- site, N+0.33- is bonded in a single-bond geometry to one N+0.33- atom. The N–N bond length is 1.15 Å. In the fifth N+0.33- site, N+0.33- is bonded in a linear geometry to two N+0.33- atoms. In the sixth N+0.33- site, N+0.33- is bonded in a distorted bent 150 degrees geometry to one Zn2+ and one N+0.33- atom. In the seventh N+0.33- site, N+0.33- is bonded in a distorted linear geometry to one Zn2+ and one N+0.33- atom. The N–N bond length is 1.17 Å. In the eighth N+0.33- site, N+0.33- is bonded in a single-bond geometry to one N+0.33- atom. In the ninth 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 1.18 Å. In the tenth N+0.33- site, N+0.33- is bonded in a distorted bent 120 degrees geometry to one Zn2+ and one N+0.33- atom. In the eleventh N+0.33- site, N+0.33- is bonded in a distorted trigonal planar geometry to two Zn2+ and one N+0.33- atom.},

  doi          = {10.17188/1734297},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1734297

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