Materials Data on P2HNF4 by Materials Project

doi:10.17188/1291322

Title: Materials Data on P2HNF4 by Materials Project

Abstract

P2NHF4 is Ammonia-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four imidodiphosphorous tetrafluoride molecules. there are two inequivalent P4+ sites. In the first P4+ site, P4+ is bonded in a distorted trigonal non-coplanar geometry to one N3- and two F1- atoms. The P–N bond length is 1.69 Å. Both P–F bond lengths are 1.62 Å. In the second P4+ site, P4+ is bonded in a distorted T-shaped geometry to one N3- and two F1- atoms. The P–N bond length is 1.70 Å. Both P–F bond lengths are 1.62 Å. N3- is bonded in a distorted trigonal planar geometry to two P4+ and one H1- atom. The N–H bond length is 1.03 Å. H1- is bonded in a single-bond geometry to one N3- atom. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one P4+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one P4+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one P4+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to onemore » P4+ atom.« less

Publication Date:: 2020-05-03

Other Number(s):: mp-758989

DOE Contract Number:: AC02-05CH11231; EDCBEE

Product Type:: Dataset

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)

Subject:: 36 MATERIALS SCIENCE

Keywords:: crystal structure; P2HNF4; F-H-N-P

OSTI Identifier:: 1291322

DOI:: 10.17188/1291322

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                    The Materials Project. Materials Data on P2HNF4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1291322.

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                    The Materials Project. Materials Data on P2HNF4 by Materials Project.  United States.  doi:10.17188/1291322.

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                    The Materials Project. 2020.  
"Materials Data on P2HNF4 by Materials Project".  United States.  doi:10.17188/1291322.  https://www.osti.gov/servlets/purl/1291322. Pub date:Sun May 03 00:00:00 EDT 2020

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@article{osti_1291322,

  title        = {Materials Data on P2HNF4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {P2NHF4 is Ammonia-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four imidodiphosphorous tetrafluoride molecules. there are two inequivalent P4+ sites. In the first P4+ site, P4+ is bonded in a distorted trigonal non-coplanar geometry to one N3- and two F1- atoms. The P–N bond length is 1.69 Å. Both P–F bond lengths are 1.62 Å. In the second P4+ site, P4+ is bonded in a distorted T-shaped geometry to one N3- and two F1- atoms. The P–N bond length is 1.70 Å. Both P–F bond lengths are 1.62 Å. N3- is bonded in a distorted trigonal planar geometry to two P4+ and one H1- atom. The N–H bond length is 1.03 Å. H1- is bonded in a single-bond geometry to one N3- atom. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one P4+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one P4+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one P4+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one P4+ atom.},

  doi          = {10.17188/1291322},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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The Materials Project

Harnessing the power of supercomputing and state of the art electronic structure methods, the Materials Project provides open web-based access to computed information on known and predicted materials as well as powerful analysis tools to inspire and design novel materials. Experimental research can be targeted to the most promising compounds from computational data sets. Supercomputing clusters at national laboratories provide the infrastructure that enables computations, data, and algorithms to run at unparalleled speed. Researchers are be able to data-mine scientific trends in materials properties. By providing materials researchers with the information they need to design better, the Materials Project aimsmore »

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Research Org:	Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project; Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Argonne National Lab. (ANL), Argonne, IL (United States); University of Califorinia San Diego Supercomputing Center (SDSC), San Diego, CA (United States)
Sponsoring Org:	USDOE Office of Science (SC), Basic Energy Sciences (BES); USDOE Office of Science (SC), Advanced Scientific Computing Research (ASCR); USDOE Office of Energy Efficiency and Renewable Energy (EERE), Vehicle Technologies Office (EE-3V)