skip to main content
DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on PH18PtC6S3BrF6 by Materials Project

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 » 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.« less

Publication Date:
Other Number(s):
mp-1204443
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; 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.
The Materials Project. Materials Data on PH18PtC6S3BrF6 by Materials Project. United States. doi:https://doi.org/10.17188/1662883
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
@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}
}