Materials Data on PH18PtC6S3BrF6 by Materials Project

doi:10.17188/1662883

Title: Materials Data on PH18PtC6S3BrF6 by Materials Project

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Abstract

PtC6H18S3BrPF6 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four PF6 clusters and four PtC6H18S3Br clusters. In each PF6 cluster, P5+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of P–F bond distances ranging from 1.63–1.66 Å. 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. In each PtC6H18S3Br cluster, Pt2- is bonded in a square co-planar geometry to three S2- and one Br1- atom. There are a spread of Pt–S bond distances ranging from 2.30–2.33 Å. The Pt–Br bond length is 2.48 Å. There are six inequivalent C+1.33- sites. In the first C+1.33- site,more »« less

Authors:: The Materials Project

Publication Date:: 2020-04-30

Other Number(s):: mp-1204443

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; PH18PtC6S3BrF6; Br-C-F-H-P-Pt-S

OSTI Identifier:: 1662883

DOI:: https://doi.org/10.17188/1662883

Citation Formats


                    The Materials Project. Materials Data on PH18PtC6S3BrF6 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1662883.

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                    The Materials Project. Materials Data on PH18PtC6S3BrF6 by Materials Project.  United States.  doi:https://doi.org/10.17188/1662883

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                    The Materials Project. 2020.  
"Materials Data on PH18PtC6S3BrF6 by Materials Project".  United States.  doi:https://doi.org/10.17188/1662883.  https://www.osti.gov/servlets/purl/1662883. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1662883,

  title        = {Materials Data on PH18PtC6S3BrF6 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {PtC6H18S3BrPF6 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four PF6 clusters and four PtC6H18S3Br clusters. In each PF6 cluster, P5+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of P–F bond distances ranging from 1.63–1.66 Å. 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. In each PtC6H18S3Br cluster, Pt2- is bonded in a square co-planar geometry to three S2- and one Br1- atom. There are a spread of Pt–S bond distances ranging from 2.30–2.33 Å. The Pt–Br bond length is 2.48 Å. There are six inequivalent C+1.33- sites. In the first C+1.33- site, C+1.33- is bonded in a trigonal non-coplanar geometry to three H1+ and one S2- atom. There is two shorter (1.09 Å) and one longer (1.10 Å) C–H bond length. The C–S bond length is 1.81 Å. In the second C+1.33- site, C+1.33- is bonded in a trigonal non-coplanar geometry to three H1+ and one S2- atom. All C–H bond lengths are 1.10 Å. The C–S bond length is 1.81 Å. In the third C+1.33- site, C+1.33- is bonded in a trigonal non-coplanar geometry to three H1+ and one S2- atom. All C–H bond lengths are 1.10 Å. The C–S bond length is 1.80 Å. In the fourth C+1.33- site, C+1.33- is bonded in a trigonal non-coplanar geometry to three H1+ and one S2- atom. All C–H bond lengths are 1.10 Å. The C–S bond length is 1.80 Å. In the fifth C+1.33- site, C+1.33- is bonded in a trigonal non-coplanar geometry to three H1+ and one S2- atom. All C–H bond lengths are 1.10 Å. The C–S bond length is 1.80 Å. In the sixth C+1.33- site, C+1.33- 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 1.81 Å. There are eighteen inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33- atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33- atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33- atom. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33- atom. In the fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33- atom. In the fifteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33- atom. In the sixteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33- atom. In the seventeenth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33- atom. In the eighteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33- atom. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a trigonal non-coplanar geometry to one Pt2- and two C+1.33- atoms. In the second S2- site, S2- is bonded in a trigonal non-coplanar geometry to one Pt2- and two C+1.33- atoms. In the third S2- site, S2- is bonded in a trigonal non-coplanar geometry to one Pt2- and two C+1.33- atoms. Br1- is bonded in a single-bond geometry to one Pt2- atom.},

  doi          = {10.17188/1662883},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1662883

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