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Title: Materials Data on H28Pt2Br5N9O2 by Materials Project

Abstract

Pt2N9H24Br(H2O)2(Br)4 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of sixteen hydrobromic acid molecules, eight water molecules, and four Pt2N9H24Br clusters. In each Pt2N9H24Br cluster, there are two inequivalent Pt4+ sites. In the first Pt4+ site, Pt4+ is bonded to six N3- atoms to form face-sharing PtN6 octahedra. There are a spread of Pt–N bond distances ranging from 2.07–2.09 Å. In the second Pt4+ site, Pt4+ is bonded to six N3- atoms to form face-sharing PtN6 octahedra. There are a spread of Pt–N bond distances ranging from 2.08–2.10 Å. There are nine inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Pt4+ and three H1+ atoms. All N–H bond lengths are 1.03 Å. In the second N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Pt4+ and three H1+ atoms. There is two shorter (1.03 Å) and one longer (1.04 Å) N–H bond length. In the third N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Pt4+ and three H1+ atoms. There is one shorter (1.03 Å) and two longer (1.04 Å) N–H bond length. In themore » fourth N3- site, N3- is bonded in a distorted water-like geometry to two Pt4+ and two H1+ atoms. Both N–H bond lengths are 1.03 Å. In the fifth N3- site, N3- is bonded in a distorted water-like geometry to two Pt4+ and two H1+ atoms. Both N–H bond lengths are 1.03 Å. In the sixth N3- site, N3- is bonded in a distorted water-like geometry to two Pt4+ and two H1+ atoms. There is one shorter (1.03 Å) and one longer (1.04 Å) N–H bond length. In the seventh N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Pt4+ and three H1+ atoms. There is two shorter (1.03 Å) and one longer (1.04 Å) N–H bond length. In the eighth N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Pt4+ and three H1+ atoms. All N–H bond lengths are 1.04 Å. In the ninth N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Pt4+ and three H1+ atoms. There is one shorter (1.03 Å) and two longer (1.04 Å) N–H bond length. There are twenty-four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one N3- and one Br1- atom. The H–Br bond length is 2.26 Å. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fifteenth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the sixteenth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the seventeenth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the eighteenth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the nineteenth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the twentieth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the twenty-first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the twenty-second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the twenty-third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the twenty-fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. Br1- is bonded in a distorted single-bond geometry to one H1+ atom.« less

Publication Date:
Other Number(s):
mp-849764
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; H28Pt2Br5N9O2; Br-H-N-O-Pt
OSTI Identifier:
1308403
DOI:
https://doi.org/10.17188/1308403

Citation Formats

The Materials Project. Materials Data on H28Pt2Br5N9O2 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1308403.
The Materials Project. Materials Data on H28Pt2Br5N9O2 by Materials Project. United States. doi:https://doi.org/10.17188/1308403
The Materials Project. 2019. "Materials Data on H28Pt2Br5N9O2 by Materials Project". United States. doi:https://doi.org/10.17188/1308403. https://www.osti.gov/servlets/purl/1308403. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1308403,
title = {Materials Data on H28Pt2Br5N9O2 by Materials Project},
author = {The Materials Project},
abstractNote = {Pt2N9H24Br(H2O)2(Br)4 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of sixteen hydrobromic acid molecules, eight water molecules, and four Pt2N9H24Br clusters. In each Pt2N9H24Br cluster, there are two inequivalent Pt4+ sites. In the first Pt4+ site, Pt4+ is bonded to six N3- atoms to form face-sharing PtN6 octahedra. There are a spread of Pt–N bond distances ranging from 2.07–2.09 Å. In the second Pt4+ site, Pt4+ is bonded to six N3- atoms to form face-sharing PtN6 octahedra. There are a spread of Pt–N bond distances ranging from 2.08–2.10 Å. There are nine inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Pt4+ and three H1+ atoms. All N–H bond lengths are 1.03 Å. In the second N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Pt4+ and three H1+ atoms. There is two shorter (1.03 Å) and one longer (1.04 Å) N–H bond length. In the third N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Pt4+ and three H1+ atoms. There is one shorter (1.03 Å) and two longer (1.04 Å) N–H bond length. In the fourth N3- site, N3- is bonded in a distorted water-like geometry to two Pt4+ and two H1+ atoms. Both N–H bond lengths are 1.03 Å. In the fifth N3- site, N3- is bonded in a distorted water-like geometry to two Pt4+ and two H1+ atoms. Both N–H bond lengths are 1.03 Å. In the sixth N3- site, N3- is bonded in a distorted water-like geometry to two Pt4+ and two H1+ atoms. There is one shorter (1.03 Å) and one longer (1.04 Å) N–H bond length. In the seventh N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Pt4+ and three H1+ atoms. There is two shorter (1.03 Å) and one longer (1.04 Å) N–H bond length. In the eighth N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Pt4+ and three H1+ atoms. All N–H bond lengths are 1.04 Å. In the ninth N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Pt4+ and three H1+ atoms. There is one shorter (1.03 Å) and two longer (1.04 Å) N–H bond length. There are twenty-four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one N3- and one Br1- atom. The H–Br bond length is 2.26 Å. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fifteenth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the sixteenth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the seventeenth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the eighteenth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the nineteenth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the twentieth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the twenty-first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the twenty-second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the twenty-third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the twenty-fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. Br1- is bonded in a distorted single-bond geometry to one H1+ atom.},
doi = {10.17188/1308403},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}