Materials Data on ZnN6 by Materials Project

doi:10.17188/1652043

Title: Materials Data on ZnN6 by Materials Project

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Abstract

ZnN6 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four N+0.33- atoms to form corner-sharing ZnN4 tetrahedra. There are a spread of Zn–N bond distances ranging from 1.99–2.09 Å. In the second 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 1.99–2.11 Å. There are twelve inequivalent N+0.33- sites. In the first N+0.33- site, N+0.33- is bonded in a distorted trigonal planar geometry to two Zn2+ and one N+0.33- atom. The N–N bond length is 1.23 Å. In the second N+0.33- site, N+0.33- is bonded in a distorted trigonal planar geometry to two Zn2+ and one N+0.33- atom. The N–N bond length is 1.23 Å. In the third 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 1.15 Å. In the fourth 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 1.15 Å. In the fifth N+0.33- site, N+0.33- is bonded in a single-bond geometry to one N+0.33-more »« less

Authors:: The Materials Project

Publication Date:: 2018-07-18

Other Number(s):: mp-1103897

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:: 1652043

DOI:: https://doi.org/10.17188/1652043

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                    The Materials Project. Materials Data on ZnN6 by Materials Project.  United States: N. p., 2018. 
        Web.  doi:10.17188/1652043.

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                    The Materials Project. Materials Data on ZnN6 by Materials Project.  United States.  doi:https://doi.org/10.17188/1652043

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                    The Materials Project. 2018.  
"Materials Data on ZnN6 by Materials Project".  United States.  doi:https://doi.org/10.17188/1652043.  https://www.osti.gov/servlets/purl/1652043. Pub date:Wed Jul 18 00:00:00 EDT 2018

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@article{osti_1652043,

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

  author       = {The Materials Project},

  abstractNote = {ZnN6 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four N+0.33- atoms to form corner-sharing ZnN4 tetrahedra. There are a spread of Zn–N bond distances ranging from 1.99–2.09 Å. In the second 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 1.99–2.11 Å. There are twelve inequivalent N+0.33- sites. In the first N+0.33- site, N+0.33- is bonded in a distorted trigonal planar geometry to two Zn2+ and one N+0.33- atom. The N–N bond length is 1.23 Å. In the second N+0.33- site, N+0.33- is bonded in a distorted trigonal planar geometry to two Zn2+ and one N+0.33- atom. The N–N bond length is 1.23 Å. In the third 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 1.15 Å. In the fourth 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 1.15 Å. In the fifth N+0.33- site, N+0.33- is bonded in a single-bond geometry to one N+0.33- atom. In the sixth N+0.33- site, N+0.33- is bonded in a single-bond geometry to one N+0.33- atom. In the seventh N+0.33- site, N+0.33- is bonded in a distorted trigonal planar geometry to two Zn2+ and one N+0.33- atom. The N–N bond length is 1.23 Å. 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 1.15 Å. In the ninth N+0.33- site, N+0.33- is bonded in a single-bond geometry to one N+0.33- atom. In the tenth 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. The N–N bond length is 1.18 Å. In the eleventh 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. The N–N bond length is 1.18 Å. In the twelfth N+0.33- site, N+0.33- is bonded in a linear geometry to two N+0.33- atoms.},

  doi          = {10.17188/1652043},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2018},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1652043

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