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Title: Materials Data on K3H3PtS2Br2O7 by Materials Project

Abstract

K3PtH3S2O7(Br)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of eight hydrobromic acid molecules and one K3PtH3S2O7 framework. In the K3PtH3S2O7 framework, there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.78–3.37 Å. In the second K1+ site, K1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.76–3.31 Å. In the third K1+ site, K1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.77–2.96 Å. Pt2+ is bonded in a water-like geometry to two S2- atoms. There are one shorter (2.26 Å) and one longer (2.28 Å) Pt–S bond lengths. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.15 Å) and one longer (1.25 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97more » Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to one Pt2+ and three O2- atoms. There are a spread of S–O bond distances ranging from 1.48–1.55 Å. In the second S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to one Pt2+ and three O2- atoms. There are a spread of S–O bond distances ranging from 1.48–1.57 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one S2- atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to two equivalent K1+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one S2- atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one H1+, and one S2- atom. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to two K1+, one H1+, and one S2- atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one S2- atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one S2- atom.« less

Publication Date:
Other Number(s):
mp-1205248
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; K3H3PtS2Br2O7; Br-H-K-O-Pt-S
OSTI Identifier:
1652777
DOI:
https://doi.org/10.17188/1652777

Citation Formats

The Materials Project. Materials Data on K3H3PtS2Br2O7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1652777.
The Materials Project. Materials Data on K3H3PtS2Br2O7 by Materials Project. United States. doi:https://doi.org/10.17188/1652777
The Materials Project. 2020. "Materials Data on K3H3PtS2Br2O7 by Materials Project". United States. doi:https://doi.org/10.17188/1652777. https://www.osti.gov/servlets/purl/1652777. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1652777,
title = {Materials Data on K3H3PtS2Br2O7 by Materials Project},
author = {The Materials Project},
abstractNote = {K3PtH3S2O7(Br)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of eight hydrobromic acid molecules and one K3PtH3S2O7 framework. In the K3PtH3S2O7 framework, there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.78–3.37 Å. In the second K1+ site, K1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.76–3.31 Å. In the third K1+ site, K1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.77–2.96 Å. Pt2+ is bonded in a water-like geometry to two S2- atoms. There are one shorter (2.26 Å) and one longer (2.28 Å) Pt–S bond lengths. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.15 Å) and one longer (1.25 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to one Pt2+ and three O2- atoms. There are a spread of S–O bond distances ranging from 1.48–1.55 Å. In the second S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to one Pt2+ and three O2- atoms. There are a spread of S–O bond distances ranging from 1.48–1.57 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one S2- atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to two equivalent K1+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one S2- atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one H1+, and one S2- atom. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to two K1+, one H1+, and one S2- atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one S2- atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one S2- atom.},
doi = {10.17188/1652777},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}