Materials Data on PH9C3S2NClO4 by Materials Project

doi:https://doi.org/10.17188/1270992

Title: Materials Data on PH9C3S2NClO4 by Materials Project

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Abstract

CH3C2PNH6S2O4Cl crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four methane molecules and four C2PNH6S2O4Cl clusters. In each C2PNH6S2O4Cl cluster, there are two inequivalent C+0.67+ sites. In the first C+0.67+ site, C+0.67+ is bonded in a trigonal non-coplanar geometry to three H1+ and one S2- atom. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. The C–S bond length is 1.77 Å. In the second C+0.67+ site, C+0.67+ is bonded in a distorted trigonal non-coplanar geometry to three H1+ and one S2- atom. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. The C–S bond length is 1.77 Å. P5+ is bonded in a water-like geometry to one N3- and one Cl1- atom. The P–N bond length is 1.76 Å. The P–Cl bond length is 2.11 Å. N3- is bonded in a trigonal planar geometry to one P5+ and two S2- atoms. There is one shorter (1.74 Å) and one longer (1.75 Å) N–S bond length. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C+0.67+ atom. In the second H1+ site, H1+more »« less

Authors:: The Materials Project

Publication Date:: 2020-05-02

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)

Contributing Org.:: MIT; UC Berkeley; Duke; U Louvain

OSTI Identifier:: 1270992

Report Number(s):: mp-559704

DOE Contract Number:: AC02-05CH11231; EDCBEE

Resource Type:: Data

Resource Relation:: Related Information: https://materialsproject.org/citing

Country of Publication:: United States

Language:: English

Subject:: 36 MATERIALS SCIENCE; crystal structure; PH9C3S2NClO4; C-Cl-H-N-O-P-S

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                    The Materials Project. Materials Data on PH9C3S2NClO4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1270992.

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                    The Materials Project. Materials Data on PH9C3S2NClO4 by Materials Project.  United States.  https://doi.org/10.17188/1270992

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                    The Materials Project. Sat .  
        "Materials Data on PH9C3S2NClO4 by Materials Project".  United States.  https://doi.org/10.17188/1270992.  https://www.osti.gov/servlets/purl/1270992.

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@article{osti_1270992,

  title        = {Materials Data on PH9C3S2NClO4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CH3C2PNH6S2O4Cl crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four methane molecules and four C2PNH6S2O4Cl clusters. In each C2PNH6S2O4Cl cluster, there are two inequivalent C+0.67+ sites. In the first C+0.67+ site, C+0.67+ is bonded in a trigonal non-coplanar geometry to three H1+ and one S2- atom. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. The C–S bond length is 1.77 Å. In the second C+0.67+ site, C+0.67+ is bonded in a distorted trigonal non-coplanar geometry to three H1+ and one S2- atom. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. The C–S bond length is 1.77 Å. P5+ is bonded in a water-like geometry to one N3- and one Cl1- atom. The P–N bond length is 1.76 Å. The P–Cl bond length is 2.11 Å. N3- is bonded in a trigonal planar geometry to one P5+ and two S2- atoms. There is one shorter (1.74 Å) and one longer (1.75 Å) N–S bond length. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C+0.67+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C+0.67+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C+0.67+ atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.67+ atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.67+ atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.67+ atom. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to one C+0.67+, one N3-, and two O2- atoms to form distorted corner-sharing SCNO2 tetrahedra. Both S–O bond lengths are 1.44 Å. In the second S2- site, S2- is bonded to one C+0.67+, one N3-, and two O2- atoms to form distorted corner-sharing SCNO2 tetrahedra. Both S–O bond lengths are 1.44 Å. There are four 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. In the third O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one S2- atom. Cl1- is bonded in a single-bond geometry to one P5+ atom.},

  doi          = {10.17188/1270992},

  url          = {https://www.osti.gov/biblio/1270992},
  journal      = {},
number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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