Materials Data on PBr2N by Materials Project

doi:10.17188/1199524

Title: Materials Data on PBr2N by Materials Project

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Abstract

PNBr2 crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four PNBr2 clusters. there are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to two equivalent N3- and two Br1- atoms to form corner-sharing PBr2N2 tetrahedra. Both P–N bond lengths are 1.60 Å. There are one shorter (2.20 Å) and one longer (2.21 Å) P–Br bond lengths. In the second P5+ site, P5+ is bonded to two N3- and two Br1- atoms to form corner-sharing PBr2N2 tetrahedra. Both P–N bond lengths are 1.60 Å. There are one shorter (2.20 Å) and one longer (2.21 Å) P–Br bond lengths. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a bent 120 degrees geometry to two equivalent P5+ atoms. In the second N3- site, N3- is bonded in a bent 120 degrees geometry to two P5+ atoms. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one P5+ atom. In the second Br1- site, Br1- is bonded in a single-bond geometry to one P5+ atom. In the third Br1- site, Br1- is bonded in a single-bond geometrymore »« less

Authors:: The Materials Project

Publication Date:: Wed May 10 00:00:00 EDT 2017

Other Number(s):: mp-23457

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; PBr2N; Br-N-P

OSTI Identifier:: 1199524

DOI:: https://doi.org/10.17188/1199524

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                    The Materials Project. Materials Data on PBr2N by Materials Project.  United States: N. p., 2017. 
        Web.  doi:10.17188/1199524.

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                    The Materials Project. Materials Data on PBr2N by Materials Project.  United States.  doi:https://doi.org/10.17188/1199524

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                    The Materials Project. 2017.  
"Materials Data on PBr2N by Materials Project".  United States.  doi:https://doi.org/10.17188/1199524.  https://www.osti.gov/servlets/purl/1199524. Pub date:Wed May 10 00:00:00 EDT 2017

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@article{osti_1199524,

  title        = {Materials Data on PBr2N by Materials Project},

  author       = {The Materials Project},

  abstractNote = {PNBr2 crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four PNBr2 clusters. there are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to two equivalent N3- and two Br1- atoms to form corner-sharing PBr2N2 tetrahedra. Both P–N bond lengths are 1.60 Å. There are one shorter (2.20 Å) and one longer (2.21 Å) P–Br bond lengths. In the second P5+ site, P5+ is bonded to two N3- and two Br1- atoms to form corner-sharing PBr2N2 tetrahedra. Both P–N bond lengths are 1.60 Å. There are one shorter (2.20 Å) and one longer (2.21 Å) P–Br bond lengths. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a bent 120 degrees geometry to two equivalent P5+ atoms. In the second N3- site, N3- is bonded in a bent 120 degrees geometry to two P5+ atoms. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one P5+ atom. In the second Br1- site, Br1- is bonded in a single-bond geometry to one P5+ atom. In the third Br1- site, Br1- is bonded in a single-bond geometry to one P5+ atom. In the fourth Br1- site, Br1- is bonded in a single-bond geometry to one P5+ atom.},

  doi          = {10.17188/1199524},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed May 10 00:00:00 EDT 2017},

  month        = {Wed May 10 00:00:00 EDT 2017}

}

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DOI: https://doi.org/10.17188/1199524

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