Materials Data on PSN9 by Materials Project

doi:10.17188/1351452

Title: Materials Data on PSN9 by Materials Project

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Abstract

PN9S is BCT5-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four PN9S clusters. P5+ is bonded in a distorted tetrahedral geometry to three N+0.33- and one S2- atom. There is two shorter (1.70 Å) and one longer (1.71 Å) P–N bond length. The P–S bond length is 1.91 Å. There are nine inequivalent N+0.33- sites. In the first N+0.33- site, N+0.33- is bonded in a distorted bent 120 degrees geometry to one P5+ 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 linear geometry to two N+0.33- atoms. The N–N bond length is 1.14 Å. In the third N+0.33- site, N+0.33- is bonded in a distorted bent 120 degrees geometry to one P5+ and one N+0.33- atom. The N–N bond length is 1.24 Å. In the fourth N+0.33- site, N+0.33- is bonded in a single-bond geometry to one N+0.33- atom. In the fifth 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 1.14 Å. In the sixth N+0.33- site, N+0.33- is bonded in a single-bond geometry to one N+0.33- atom.more »« less

Authors:: The Materials Project

Publication Date:: Wed Apr 29 00:00:00 EDT 2020

Other Number(s):: mp-1020739

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; PSN9; N-P-S

OSTI Identifier:: 1351452

DOI:: https://doi.org/10.17188/1351452

Citation Formats


                    The Materials Project. Materials Data on PSN9 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1351452.

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                    The Materials Project. Materials Data on PSN9 by Materials Project.  United States.  doi:https://doi.org/10.17188/1351452

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                    The Materials Project. 2020.  
"Materials Data on PSN9 by Materials Project".  United States.  doi:https://doi.org/10.17188/1351452.  https://www.osti.gov/servlets/purl/1351452. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1351452,

  title        = {Materials Data on PSN9 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {PN9S is BCT5-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four PN9S clusters. P5+ is bonded in a distorted tetrahedral geometry to three N+0.33- and one S2- atom. There is two shorter (1.70 Å) and one longer (1.71 Å) P–N bond length. The P–S bond length is 1.91 Å. There are nine inequivalent N+0.33- sites. In the first N+0.33- site, N+0.33- is bonded in a distorted bent 120 degrees geometry to one P5+ 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 linear geometry to two N+0.33- atoms. The N–N bond length is 1.14 Å. In the third N+0.33- site, N+0.33- is bonded in a distorted bent 120 degrees geometry to one P5+ and one N+0.33- atom. The N–N bond length is 1.24 Å. In the fourth N+0.33- site, N+0.33- is bonded in a single-bond geometry to one N+0.33- atom. In the fifth 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 1.14 Å. 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 bent 120 degrees geometry to one P5+ and one N+0.33- atom. The N–N bond length is 1.24 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 1.14 Å. In the ninth N+0.33- site, N+0.33- is bonded in a single-bond geometry to one N+0.33- atom. S2- is bonded in a single-bond geometry to one P5+ atom.},

  doi          = {10.17188/1351452},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Apr 29 00:00:00 EDT 2020},

  month        = {Wed Apr 29 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1351452

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