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Title: Materials Data on H22Pt2C6SO6 by Materials Project

Abstract

Pt2C6H22SO6 crystallizes in the monoclinic P2_1 space group. The structure is one-dimensional and consists of one Pt2C6H22SO6 ribbon oriented in the (0, 1, 0) direction. there are two inequivalent Pt sites. In the first Pt site, Pt is bonded to three C+1.33- and three O2- atoms to form PtC3O3 octahedra that share a cornercorner with one PtC3O3 octahedra and corners with two equivalent SO4 tetrahedra. The corner-sharing octahedral tilt angles are 44°. There are one shorter (2.02 Å) and two longer (2.03 Å) Pt–C bond lengths. There are a spread of Pt–O bond distances ranging from 2.24–2.40 Å. In the second Pt site, Pt is bonded to three C+1.33- and three O2- atoms to form PtC3O3 octahedra that share a cornercorner with one PtC3O3 octahedra and a cornercorner with one SO4 tetrahedra. The corner-sharing octahedral tilt angles are 44°. There are one shorter (2.02 Å) and two longer (2.03 Å) Pt–C bond lengths. There are a spread of Pt–O bond distances ranging from 2.25–2.43 Å. There are six inequivalent C+1.33- sites. In the first C+1.33- site, C+1.33- is bonded in a distorted trigonal non-coplanar geometry to one Pt and three H1+ atoms. All C–H bond lengths are 1.10 Å. Inmore » the second C+1.33- site, C+1.33- is bonded in a distorted trigonal non-coplanar geometry to one Pt and three H1+ atoms. All C–H bond lengths are 1.10 Å. In the third C+1.33- site, C+1.33- is bonded in a distorted trigonal non-coplanar geometry to one Pt and three H1+ atoms. All C–H bond lengths are 1.10 Å. In the fourth C+1.33- site, C+1.33- is bonded in a distorted trigonal non-coplanar geometry to one Pt and three H1+ atoms. All C–H bond lengths are 1.10 Å. In the fifth C+1.33- site, C+1.33- is bonded in a distorted trigonal non-coplanar geometry to one Pt and three H1+ atoms. All C–H bond lengths are 1.10 Å. In the sixth C+1.33- site, C+1.33- is bonded in a distorted trigonal non-coplanar geometry to one Pt and three H1+ atoms. All C–H bond lengths are 1.10 Å. There are twenty-two 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. In the nineteenth H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.66 Å) H–O bond length. In the twentieth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the twenty-first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the twenty-second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. S2- is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three PtC3O3 octahedra. The corner-sharing octahedra tilt angles range from 43–58°. There are a spread of S–O bond distances ranging from 1.48–1.51 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to two Pt and two H1+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Pt and one S2- atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Pt and one S2- atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one H1+ and one S2- atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Pt and one S2- atom. In the sixth O2- site, O2- is bonded in a water-like geometry to one Pt and two H1+ atoms.« less

Publication Date:
Other Number(s):
mp-1204319
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; H22Pt2C6SO6; C-H-O-Pt-S
OSTI Identifier:
1653013
DOI:
https://doi.org/10.17188/1653013

Citation Formats

The Materials Project. Materials Data on H22Pt2C6SO6 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1653013.
The Materials Project. Materials Data on H22Pt2C6SO6 by Materials Project. United States. doi:https://doi.org/10.17188/1653013
The Materials Project. 2019. "Materials Data on H22Pt2C6SO6 by Materials Project". United States. doi:https://doi.org/10.17188/1653013. https://www.osti.gov/servlets/purl/1653013. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1653013,
title = {Materials Data on H22Pt2C6SO6 by Materials Project},
author = {The Materials Project},
abstractNote = {Pt2C6H22SO6 crystallizes in the monoclinic P2_1 space group. The structure is one-dimensional and consists of one Pt2C6H22SO6 ribbon oriented in the (0, 1, 0) direction. there are two inequivalent Pt sites. In the first Pt site, Pt is bonded to three C+1.33- and three O2- atoms to form PtC3O3 octahedra that share a cornercorner with one PtC3O3 octahedra and corners with two equivalent SO4 tetrahedra. The corner-sharing octahedral tilt angles are 44°. There are one shorter (2.02 Å) and two longer (2.03 Å) Pt–C bond lengths. There are a spread of Pt–O bond distances ranging from 2.24–2.40 Å. In the second Pt site, Pt is bonded to three C+1.33- and three O2- atoms to form PtC3O3 octahedra that share a cornercorner with one PtC3O3 octahedra and a cornercorner with one SO4 tetrahedra. The corner-sharing octahedral tilt angles are 44°. There are one shorter (2.02 Å) and two longer (2.03 Å) Pt–C bond lengths. There are a spread of Pt–O bond distances ranging from 2.25–2.43 Å. There are six inequivalent C+1.33- sites. In the first C+1.33- site, C+1.33- is bonded in a distorted trigonal non-coplanar geometry to one Pt and three H1+ atoms. All C–H bond lengths are 1.10 Å. In the second C+1.33- site, C+1.33- is bonded in a distorted trigonal non-coplanar geometry to one Pt and three H1+ atoms. All C–H bond lengths are 1.10 Å. In the third C+1.33- site, C+1.33- is bonded in a distorted trigonal non-coplanar geometry to one Pt and three H1+ atoms. All C–H bond lengths are 1.10 Å. In the fourth C+1.33- site, C+1.33- is bonded in a distorted trigonal non-coplanar geometry to one Pt and three H1+ atoms. All C–H bond lengths are 1.10 Å. In the fifth C+1.33- site, C+1.33- is bonded in a distorted trigonal non-coplanar geometry to one Pt and three H1+ atoms. All C–H bond lengths are 1.10 Å. In the sixth C+1.33- site, C+1.33- is bonded in a distorted trigonal non-coplanar geometry to one Pt and three H1+ atoms. All C–H bond lengths are 1.10 Å. There are twenty-two 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. In the nineteenth H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.66 Å) H–O bond length. In the twentieth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the twenty-first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the twenty-second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. S2- is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three PtC3O3 octahedra. The corner-sharing octahedra tilt angles range from 43–58°. There are a spread of S–O bond distances ranging from 1.48–1.51 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to two Pt and two H1+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Pt and one S2- atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Pt and one S2- atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one H1+ and one S2- atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Pt and one S2- atom. In the sixth O2- site, O2- is bonded in a water-like geometry to one Pt and two H1+ atoms.},
doi = {10.17188/1653013},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}