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Title: Materials Data on PtC4S2(BrO)2 by Materials Project

Abstract

PtC5S3(OBr)2PtC2SOBr2CO crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of two methanol molecules; two PtC2SOBr2 clusters; and two PtC5S3(OBr)2 ribbons oriented in the (1, 0, 0) direction. In each PtC2SOBr2 cluster, Pt2+ is bonded in a bent 120 degrees geometry to one S2- and one Br1- atom. The Pt–S bond length is 2.37 Å. The Pt–Br bond length is 2.75 Å. There are two inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a distorted bent 120 degrees geometry to one S2- and one Br1- atom. The C–S bond length is 2.48 Å. The C–Br bond length is 2.13 Å. In the second C2+ site, C2+ is bonded in a distorted single-bond geometry to one S2- atom. The C–S bond length is 1.25 Å. S2- is bonded in a 1-coordinate geometry to one Pt2+, two C2+, and one O2- atom. The S–O bond length is 1.38 Å. O2- is bonded in a single-bond geometry to one S2- atom. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one C2+ atom. In the second Br1- site, Br1- is bonded in a single-bond geometrymore » to one Pt2+ atom. In each PtC5S3(OBr)2 ribbon, Pt2+ is bonded in a rectangular see-saw-like geometry to two S2- and two Br1- atoms. There are one shorter (2.36 Å) and one longer (2.59 Å) Pt–S bond lengths. There are one shorter (2.67 Å) and one longer (2.72 Å) Pt–Br bond lengths. There are five inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a linear geometry to one C2+ and one S2- atom. The C–C bond length is 1.24 Å. The C–S bond length is 1.64 Å. In the second C2+ site, C2+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.22 Å. In the third C2+ site, C2+ is bonded in a linear geometry to one C2+ and one S2- atom. The C–S bond length is 1.88 Å. In the fourth C2+ site, C2+ is bonded in a distorted linear geometry to one S2- and one O2- atom. The C–S bond length is 2.03 Å. The C–O bond length is 1.52 Å. In the fifth C2+ site, C2+ is bonded in a single-bond geometry to one S2- atom. The C–S bond length is 1.37 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a bent 120 degrees geometry to one Pt2+ and one C2+ atom. In the second S2- site, S2- is bonded in a 3-coordinate geometry to one Pt2+, one C2+, and one O2- atom. The S–O bond length is 2.42 Å. In the third S2- site, S2- is bonded in a distorted trigonal planar geometry to two C2+ and one O2- atom. The S–O bond length is 3.20 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C2+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one C2+ and two S2- atoms. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted single-bond geometry to one Pt2+ atom. In the second Br1- site, Br1- is bonded in a single-bond geometry to one Pt2+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1199674
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; PtC4S2(BrO)2; Br-C-O-Pt-S
OSTI Identifier:
1740459
DOI:
https://doi.org/10.17188/1740459

Citation Formats

The Materials Project. Materials Data on PtC4S2(BrO)2 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1740459.
The Materials Project. Materials Data on PtC4S2(BrO)2 by Materials Project. United States. doi:https://doi.org/10.17188/1740459
The Materials Project. 2019. "Materials Data on PtC4S2(BrO)2 by Materials Project". United States. doi:https://doi.org/10.17188/1740459. https://www.osti.gov/servlets/purl/1740459. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1740459,
title = {Materials Data on PtC4S2(BrO)2 by Materials Project},
author = {The Materials Project},
abstractNote = {PtC5S3(OBr)2PtC2SOBr2CO crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of two methanol molecules; two PtC2SOBr2 clusters; and two PtC5S3(OBr)2 ribbons oriented in the (1, 0, 0) direction. In each PtC2SOBr2 cluster, Pt2+ is bonded in a bent 120 degrees geometry to one S2- and one Br1- atom. The Pt–S bond length is 2.37 Å. The Pt–Br bond length is 2.75 Å. There are two inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a distorted bent 120 degrees geometry to one S2- and one Br1- atom. The C–S bond length is 2.48 Å. The C–Br bond length is 2.13 Å. In the second C2+ site, C2+ is bonded in a distorted single-bond geometry to one S2- atom. The C–S bond length is 1.25 Å. S2- is bonded in a 1-coordinate geometry to one Pt2+, two C2+, and one O2- atom. The S–O bond length is 1.38 Å. O2- is bonded in a single-bond geometry to one S2- atom. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one C2+ atom. In the second Br1- site, Br1- is bonded in a single-bond geometry to one Pt2+ atom. In each PtC5S3(OBr)2 ribbon, Pt2+ is bonded in a rectangular see-saw-like geometry to two S2- and two Br1- atoms. There are one shorter (2.36 Å) and one longer (2.59 Å) Pt–S bond lengths. There are one shorter (2.67 Å) and one longer (2.72 Å) Pt–Br bond lengths. There are five inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a linear geometry to one C2+ and one S2- atom. The C–C bond length is 1.24 Å. The C–S bond length is 1.64 Å. In the second C2+ site, C2+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.22 Å. In the third C2+ site, C2+ is bonded in a linear geometry to one C2+ and one S2- atom. The C–S bond length is 1.88 Å. In the fourth C2+ site, C2+ is bonded in a distorted linear geometry to one S2- and one O2- atom. The C–S bond length is 2.03 Å. The C–O bond length is 1.52 Å. In the fifth C2+ site, C2+ is bonded in a single-bond geometry to one S2- atom. The C–S bond length is 1.37 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a bent 120 degrees geometry to one Pt2+ and one C2+ atom. In the second S2- site, S2- is bonded in a 3-coordinate geometry to one Pt2+, one C2+, and one O2- atom. The S–O bond length is 2.42 Å. In the third S2- site, S2- is bonded in a distorted trigonal planar geometry to two C2+ and one O2- atom. The S–O bond length is 3.20 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C2+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one C2+ and two S2- atoms. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted single-bond geometry to one Pt2+ atom. In the second Br1- site, Br1- is bonded in a single-bond geometry to one Pt2+ atom.},
doi = {10.17188/1740459},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}