Materials Data on P2NCl5O by Materials Project

doi:10.17188/1271145

Title: Materials Data on P2NCl5O by Materials Project

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Abstract

P2NOCl5 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of sixteen P2NOCl5 clusters. In four of the P2NOCl5 clusters, there are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to one N3-, one O2-, and two Cl1- atoms to form corner-sharing PNCl2O tetrahedra. The P–N bond length is 1.61 Å. The P–O bond length is 1.48 Å. There are one shorter (2.03 Å) and one longer (2.04 Å) P–Cl bond lengths. In the second P5+ site, P5+ is bonded to one N3- and three Cl1- atoms to form corner-sharing PNCl3 tetrahedra. The P–N bond length is 1.54 Å. There are a spread of P–Cl bond distances ranging from 1.99–2.01 Å. N3- is bonded in a bent 150 degrees geometry to two P5+ atoms. O2- is bonded in a single-bond geometry to one P5+ atom. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the fourthmore »« less

Authors:: The Materials Project

Publication Date:: 2014-06-28

Other Number(s):: mp-559917

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; P2NCl5O; Cl-N-O-P

OSTI Identifier:: 1271145

DOI:: https://doi.org/10.17188/1271145

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                    The Materials Project. Materials Data on P2NCl5O by Materials Project.  United States: N. p., 2014. 
        Web.  doi:10.17188/1271145.

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                    The Materials Project. Materials Data on P2NCl5O by Materials Project.  United States.  doi:https://doi.org/10.17188/1271145

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                    The Materials Project. 2014.  
"Materials Data on P2NCl5O by Materials Project".  United States.  doi:https://doi.org/10.17188/1271145.  https://www.osti.gov/servlets/purl/1271145. Pub date:Sat Jun 28 00:00:00 EDT 2014

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@article{osti_1271145,

  title        = {Materials Data on P2NCl5O by Materials Project},

  author       = {The Materials Project},

  abstractNote = {P2NOCl5 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of sixteen P2NOCl5 clusters. In four of the P2NOCl5 clusters, there are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to one N3-, one O2-, and two Cl1- atoms to form corner-sharing PNCl2O tetrahedra. The P–N bond length is 1.61 Å. The P–O bond length is 1.48 Å. There are one shorter (2.03 Å) and one longer (2.04 Å) P–Cl bond lengths. In the second P5+ site, P5+ is bonded to one N3- and three Cl1- atoms to form corner-sharing PNCl3 tetrahedra. The P–N bond length is 1.54 Å. There are a spread of P–Cl bond distances ranging from 1.99–2.01 Å. N3- is bonded in a bent 150 degrees geometry to two P5+ atoms. O2- is bonded in a single-bond geometry to one P5+ atom. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In twelve of the P2NOCl5 clusters, there are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to one N3-, one O2-, and two Cl1- atoms to form corner-sharing PNCl2O tetrahedra. The P–N bond length is 1.60 Å. The P–O bond length is 1.48 Å. Both P–Cl bond lengths are 2.04 Å. In the second P5+ site, P5+ is bonded to one N3- and three Cl1- atoms to form corner-sharing PNCl3 tetrahedra. The P–N bond length is 1.54 Å. There is one shorter (1.99 Å) and two longer (2.00 Å) P–Cl bond length. N3- is bonded in a bent 150 degrees geometry to two P5+ atoms. O2- is bonded in a single-bond geometry to one P5+ atom. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom.},

  doi          = {10.17188/1271145},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2014},

  month        = {6}

}

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DOI: https://doi.org/10.17188/1271145

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