Materials Data on PSN(Cl2O)2 by Materials Project

doi:10.17188/1270004

Title: Materials Data on PSN(Cl2O)2 by Materials Project

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Abstract

PNS(OCl2)2 is alpha-like structured and crystallizes in the orthorhombic Pbca space group. The structure is zero-dimensional and consists of eight PNS(OCl2)2 clusters. P5+ is bonded to one N5+ and three Cl1- atoms to form distorted PNCl3 tetrahedra that share a cornercorner with one SNClO2 tetrahedra. The P–N bond length is 1.57 Å. There is one shorter (1.97 Å) and two longer (2.00 Å) P–Cl bond length. N5+ is bonded in a distorted single-bond geometry to one P5+ and one S2- atom. The N–S bond length is 1.59 Å. S2- is bonded to one N5+, two O2-, and one Cl1- atom to form distorted SNClO2 tetrahedra that share a cornercorner with one PNCl3 tetrahedra. Both S–O bond lengths are 1.44 Å. The S–Cl bond length is 2.10 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the second O2- site, O2- is bonded in a single-bond geometry to one S2- atom. There are four 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 tomore »« less

Authors:: The Materials Project

Publication Date:: 2020-04-29

Other Number(s):: mp-557775

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; PSN(Cl2O)2; Cl-N-O-P-S

OSTI Identifier:: 1270004

DOI:: https://doi.org/10.17188/1270004

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                    The Materials Project. Materials Data on PSN(Cl2O)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1270004.

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                    The Materials Project. Materials Data on PSN(Cl2O)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1270004

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                    The Materials Project. 2020.  
"Materials Data on PSN(Cl2O)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1270004.  https://www.osti.gov/servlets/purl/1270004. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1270004,

  title        = {Materials Data on PSN(Cl2O)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {PNS(OCl2)2 is alpha-like structured and crystallizes in the orthorhombic Pbca space group. The structure is zero-dimensional and consists of eight PNS(OCl2)2 clusters. P5+ is bonded to one N5+ and three Cl1- atoms to form distorted PNCl3 tetrahedra that share a cornercorner with one SNClO2 tetrahedra. The P–N bond length is 1.57 Å. There is one shorter (1.97 Å) and two longer (2.00 Å) P–Cl bond length. N5+ is bonded in a distorted single-bond geometry to one P5+ and one S2- atom. The N–S bond length is 1.59 Å. S2- is bonded to one N5+, two O2-, and one Cl1- atom to form distorted SNClO2 tetrahedra that share a cornercorner with one PNCl3 tetrahedra. Both S–O bond lengths are 1.44 Å. The S–Cl bond length is 2.10 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the second O2- site, O2- is bonded in a single-bond geometry to one S2- atom. There are four 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 S2- atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom.},

  doi          = {10.17188/1270004},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1270004

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