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Title: Materials Data on K4H4PtC6S2(NO6)2 by Materials Project

Abstract

K4PtC6H4S2(NO6)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to two equivalent N3- and five O2- atoms. There are one shorter (2.89 Å) and one longer (3.11 Å) K–N bond lengths. There are a spread of K–O bond distances ranging from 2.74–2.86 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to one N3-, one S2-, and six O2- atoms. The K–N bond length is 3.14 Å. The K–S bond length is 3.53 Å. There are a spread of K–O bond distances ranging from 2.71–2.92 Å. Pt2+ is bonded in a square co-planar geometry to two equivalent S2- and two equivalent O2- atoms. Both Pt–S bond lengths are 2.31 Å. Both Pt–O bond lengths are 2.05 Å. There are three inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.18 Å. The C–S bond length is 1.66 Å. In the second C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms.more » There is one shorter (1.24 Å) and one longer (1.31 Å) C–O bond length. In the third C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. N3- is bonded in a distorted single-bond geometry to three K1+ and one C4+ atom. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. S2- is bonded in a distorted water-like geometry to one K1+, one Pt2+, and one C4+ atom. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Pt2+, and one C4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one C4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one C4+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one C4+ atom. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to two K1+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a distorted L-shaped geometry to two equivalent K1+ atoms.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-698312
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; K4H4PtC6S2(NO6)2; C-H-K-N-O-Pt-S
OSTI Identifier:
1285316
DOI:
10.17188/1285316

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on K4H4PtC6S2(NO6)2 by Materials Project. United States: N. p., 2017. Web. doi:10.17188/1285316.
Persson, Kristin, & Project, Materials. Materials Data on K4H4PtC6S2(NO6)2 by Materials Project. United States. doi:10.17188/1285316.
Persson, Kristin, and Project, Materials. 2017. "Materials Data on K4H4PtC6S2(NO6)2 by Materials Project". United States. doi:10.17188/1285316. https://www.osti.gov/servlets/purl/1285316. Pub date:Fri Jul 21 00:00:00 EDT 2017
@article{osti_1285316,
title = {Materials Data on K4H4PtC6S2(NO6)2 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {K4PtC6H4S2(NO6)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to two equivalent N3- and five O2- atoms. There are one shorter (2.89 Å) and one longer (3.11 Å) K–N bond lengths. There are a spread of K–O bond distances ranging from 2.74–2.86 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to one N3-, one S2-, and six O2- atoms. The K–N bond length is 3.14 Å. The K–S bond length is 3.53 Å. There are a spread of K–O bond distances ranging from 2.71–2.92 Å. Pt2+ is bonded in a square co-planar geometry to two equivalent S2- and two equivalent O2- atoms. Both Pt–S bond lengths are 2.31 Å. Both Pt–O bond lengths are 2.05 Å. There are three inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.18 Å. The C–S bond length is 1.66 Å. In the second C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.31 Å) C–O bond length. In the third C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. N3- is bonded in a distorted single-bond geometry to three K1+ and one C4+ atom. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. S2- is bonded in a distorted water-like geometry to one K1+, one Pt2+, and one C4+ atom. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Pt2+, and one C4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one C4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one C4+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one C4+ atom. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to two K1+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a distorted L-shaped geometry to two equivalent K1+ atoms.},
doi = {10.17188/1285316},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2017},
month = {7}
}

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