Materials Data on P4S(NF)6 by Materials Project

doi:10.17188/1269140

Title: Materials Data on P4S(NF)6 by Materials Project

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Abstract

P4S(NF)6 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight P4S(NF)6 clusters. there are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to three N2- and one F1- atom to form corner-sharing PN3F tetrahedra. There are a spread of P–N bond distances ranging from 1.58–1.68 Å. The P–F bond length is 1.56 Å. In the second P5+ site, P5+ is bonded to two N2- and two F1- atoms to form corner-sharing PN2F2 tetrahedra. There is one shorter (1.55 Å) and one longer (1.57 Å) P–N bond length. Both P–F bond lengths are 1.56 Å. In the third P5+ site, P5+ is bonded to three N2- and one F1- atom to form corner-sharing PN3F tetrahedra. There is two shorter (1.58 Å) and one longer (1.67 Å) P–N bond length. The P–F bond length is 1.56 Å. In the fourth P5+ site, P5+ is bonded to two N2- and two F1- atoms to form corner-sharing PN2F2 tetrahedra. There is one shorter (1.55 Å) and one longer (1.57 Å) P–N bond length. Both P–F bond lengths are 1.56 Å. There are six inequivalent N2- sites. In the first N2- site, N2- is bondedmore »« less

Authors:: The Materials Project

Publication Date:: 2020-04-29

Other Number(s):: mp-556050

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; P4S(NF)6; F-N-P-S

OSTI Identifier:: 1269140

DOI:: https://doi.org/10.17188/1269140

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                    The Materials Project. Materials Data on P4S(NF)6 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1269140.

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                    The Materials Project. Materials Data on P4S(NF)6 by Materials Project.  United States.  doi:https://doi.org/10.17188/1269140

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                    The Materials Project. 2020.  
"Materials Data on P4S(NF)6 by Materials Project".  United States.  doi:https://doi.org/10.17188/1269140.  https://www.osti.gov/servlets/purl/1269140. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1269140,

  title        = {Materials Data on P4S(NF)6 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {P4S(NF)6 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight P4S(NF)6 clusters. there are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to three N2- and one F1- atom to form corner-sharing PN3F tetrahedra. There are a spread of P–N bond distances ranging from 1.58–1.68 Å. The P–F bond length is 1.56 Å. In the second P5+ site, P5+ is bonded to two N2- and two F1- atoms to form corner-sharing PN2F2 tetrahedra. There is one shorter (1.55 Å) and one longer (1.57 Å) P–N bond length. Both P–F bond lengths are 1.56 Å. In the third P5+ site, P5+ is bonded to three N2- and one F1- atom to form corner-sharing PN3F tetrahedra. There is two shorter (1.58 Å) and one longer (1.67 Å) P–N bond length. The P–F bond length is 1.56 Å. In the fourth P5+ site, P5+ is bonded to two N2- and two F1- atoms to form corner-sharing PN2F2 tetrahedra. There is one shorter (1.55 Å) and one longer (1.57 Å) P–N bond length. Both P–F bond lengths are 1.56 Å. There are six inequivalent N2- sites. In the first N2- site, N2- is bonded in a bent 120 degrees geometry to one P5+ and one S2- atom. The N–S bond length is 1.55 Å. In the second N2- site, N2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the third N2- site, N2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the fourth N2- site, N2- is bonded in a bent 120 degrees geometry to one P5+ and one S2- atom. The N–S bond length is 1.55 Å. In the fifth N2- site, N2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the sixth N2- site, N2- is bonded in a bent 150 degrees geometry to two P5+ atoms. S2- is bonded in a bent 120 degrees geometry to two N2- atoms. There are six 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. In the third F1- site, F1- is bonded in a single-bond geometry to one P5+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one P5+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one P5+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one P5+ atom.},

  doi          = {10.17188/1269140},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1269140

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