Materials Data on PBrNF by Materials Project

doi:10.17188/1270825

Title: Materials Data on PBrNF by Materials Project

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Abstract

PFNBr crystallizes in the orthorhombic Cmc2_1 space group. The structure is zero-dimensional and consists of four PFNBr clusters. there are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to two equivalent N3-, one Br1-, and one F1- atom to form distorted corner-sharing PBrN2F tetrahedra. Both P–N bond lengths are 1.59 Å. The P–Br bond length is 2.18 Å. The P–F bond length is 1.57 Å. In the second P5+ site, P5+ is bonded to two N3-, one Br1-, and one F1- atom to form distorted corner-sharing PBrN2F tetrahedra. Both P–N bond lengths are 1.59 Å. The P–Br bond length is 2.18 Å. The P–F bond length is 1.57 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the second N3- site, N3- is bonded in a bent 120 degrees geometry to two equivalent P5+ atoms. There are two 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. There are two inequivalent F1- sites.more »« less

Authors:: The Materials Project

Publication Date:: 2020-07-23

Other Number(s):: mp-559366

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; PBrNF; Br-F-N-P

OSTI Identifier:: 1270825

DOI:: https://doi.org/10.17188/1270825

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                    The Materials Project. Materials Data on PBrNF by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1270825.

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                    The Materials Project. Materials Data on PBrNF by Materials Project.  United States.  doi:https://doi.org/10.17188/1270825

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                    The Materials Project. 2020.  
"Materials Data on PBrNF by Materials Project".  United States.  doi:https://doi.org/10.17188/1270825.  https://www.osti.gov/servlets/purl/1270825. Pub date:Thu Jul 23 00:00:00 EDT 2020

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@article{osti_1270825,

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

  author       = {The Materials Project},

  abstractNote = {PFNBr crystallizes in the orthorhombic Cmc2_1 space group. The structure is zero-dimensional and consists of four PFNBr clusters. there are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to two equivalent N3-, one Br1-, and one F1- atom to form distorted corner-sharing PBrN2F tetrahedra. Both P–N bond lengths are 1.59 Å. The P–Br bond length is 2.18 Å. The P–F bond length is 1.57 Å. In the second P5+ site, P5+ is bonded to two N3-, one Br1-, and one F1- atom to form distorted corner-sharing PBrN2F tetrahedra. Both P–N bond lengths are 1.59 Å. The P–Br bond length is 2.18 Å. The P–F bond length is 1.57 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the second N3- site, N3- is bonded in a bent 120 degrees geometry to two equivalent P5+ atoms. There are two 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. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one P5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one P5+ atom.},

  doi          = {10.17188/1270825},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1270825

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