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Title: Materials Data on H6Os5Pt2(CO)17 by Materials Project

Abstract

Os2Pt2H3(CO)8(OsH(CO)3)3 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four Os2Pt2H3(CO)8 clusters and four OsH(CO)3 clusters. In each Os2Pt2H3(CO)8 cluster, there are two inequivalent Os2- sites. In the first Os2- site, Os2- is bonded in a 6-coordinate geometry to one Pt2-, three C+2.47+, and two H1+ atoms. The Os–Pt bond length is 2.74 Å. There is one shorter (1.90 Å) and two longer (1.92 Å) Os–C bond length. Both Os–H bond lengths are 1.81 Å. In the second Os2- site, Os2- is bonded in a 6-coordinate geometry to one Pt2-, three C+2.47+, and two H1+ atoms. The Os–Pt bond length is 2.73 Å. There is one shorter (1.90 Å) and two longer (1.92 Å) Os–C bond length. There is one shorter (1.81 Å) and one longer (1.84 Å) Os–H bond length. There are two inequivalent Pt2- sites. In the first Pt2- site, Pt2- is bonded in a distorted water-like geometry to two H1+ atoms. There is one shorter (1.73 Å) and one longer (1.75 Å) Pt–H bond length. In the second Pt2- site, Pt2- is bonded in a distorted water-like geometry to two Os2- and two C+2.47+ atoms. Both Pt–C bond lengths are 1.91more » Å. There are eight inequivalent C+2.47+ sites. In the first C+2.47+ site, C+2.47+ is bonded in a distorted linear geometry to one Pt2- and one O2- atom. The C–O bond length is 1.16 Å. In the second C+2.47+ site, C+2.47+ is bonded in a distorted linear geometry to one Pt2- and one O2- atom. The C–O bond length is 1.16 Å. In the third C+2.47+ site, C+2.47+ is bonded in a linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.16 Å. In the fourth C+2.47+ site, C+2.47+ is bonded in a distorted linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.16 Å. In the fifth C+2.47+ site, C+2.47+ is bonded in a linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.16 Å. In the sixth C+2.47+ site, C+2.47+ is bonded in a linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.16 Å. In the seventh C+2.47+ site, C+2.47+ is bonded in a linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.16 Å. In the eighth C+2.47+ site, C+2.47+ is bonded in a linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.16 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a water-like geometry to one Os2- and one Pt2- atom. In the second H1+ site, H1+ is bonded in a water-like geometry to one Os2- and one Pt2- atom. In the third H1+ site, H1+ is bonded in a water-like geometry to two Os2- atoms. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+2.47+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+2.47+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+2.47+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C+2.47+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one C+2.47+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one C+2.47+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one C+2.47+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one C+2.47+ atom. In each OsH(CO)3 cluster, there are three inequivalent Os2- sites. In the first Os2- site, Os2- is bonded in a 6-coordinate geometry to three C+2.47+ and two H1+ atoms. There are a spread of Os–C bond distances ranging from 1.90–1.92 Å. There is one shorter (1.81 Å) and one longer (1.83 Å) Os–H bond length. In the second Os2- site, Os2- is bonded in a 5-coordinate geometry to three C+2.47+ and two H1+ atoms. All Os–C bond lengths are 1.91 Å. Both Os–H bond lengths are 1.81 Å. In the third Os2- site, Os2- is bonded in a 6-coordinate geometry to three C+2.47+ and two H1+ atoms. There is two shorter (1.91 Å) and one longer (1.92 Å) Os–C bond length. There is one shorter (1.82 Å) and one longer (1.84 Å) Os–H bond length. There are nine inequivalent C+2.47+ sites. In the first C+2.47+ site, C+2.47+ is bonded in a linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.16 Å. In the second C+2.47+ site, C+2.47+ is bonded in a distorted linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.16 Å. In the third C+2.47+ site, C+2.47+ is bonded in a linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.16 Å. In the fourth C+2.47+ site, C+2.47+ is bonded in a distorted linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.16 Å. In the fifth C+2.47+ site, C+2.47+ is bonded in a linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.16 Å. In the sixth C+2.47+ site, C+2.47+ is bonded in a linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.16 Å. In the seventh C+2.47+ site, C+2.47+ is bonded in a distorted linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.16 Å. In the eighth C+2.47+ site, C+2.47+ is bonded in a linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.16 Å. In the ninth C+2.47+ site, C+2.47+ is bonded in a linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.16 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a water-like geometry to two Os2- atoms. In the second H1+ site, H1+ is bonded in a water-like geometry to two Os2- atoms. In the third H1+ site, H1+ is bonded in a water-like geometry to two Os2- atoms. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+2.47+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+2.47+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+2.47+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C+2.47+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one C+2.47+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one C+2.47+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one C+2.47+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one C+2.47+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one C+2.47+ atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-720469
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; H6Os5Pt2(CO)17; C-H-O-Os-Pt
OSTI Identifier:
1287187
DOI:
10.17188/1287187

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on H6Os5Pt2(CO)17 by Materials Project. United States: N. p., 2016. Web. doi:10.17188/1287187.
Persson, Kristin, & Project, Materials. Materials Data on H6Os5Pt2(CO)17 by Materials Project. United States. doi:10.17188/1287187.
Persson, Kristin, and Project, Materials. 2016. "Materials Data on H6Os5Pt2(CO)17 by Materials Project". United States. doi:10.17188/1287187. https://www.osti.gov/servlets/purl/1287187. Pub date:Sun Jul 03 00:00:00 EDT 2016
@article{osti_1287187,
title = {Materials Data on H6Os5Pt2(CO)17 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Os2Pt2H3(CO)8(OsH(CO)3)3 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four Os2Pt2H3(CO)8 clusters and four OsH(CO)3 clusters. In each Os2Pt2H3(CO)8 cluster, there are two inequivalent Os2- sites. In the first Os2- site, Os2- is bonded in a 6-coordinate geometry to one Pt2-, three C+2.47+, and two H1+ atoms. The Os–Pt bond length is 2.74 Å. There is one shorter (1.90 Å) and two longer (1.92 Å) Os–C bond length. Both Os–H bond lengths are 1.81 Å. In the second Os2- site, Os2- is bonded in a 6-coordinate geometry to one Pt2-, three C+2.47+, and two H1+ atoms. The Os–Pt bond length is 2.73 Å. There is one shorter (1.90 Å) and two longer (1.92 Å) Os–C bond length. There is one shorter (1.81 Å) and one longer (1.84 Å) Os–H bond length. There are two inequivalent Pt2- sites. In the first Pt2- site, Pt2- is bonded in a distorted water-like geometry to two H1+ atoms. There is one shorter (1.73 Å) and one longer (1.75 Å) Pt–H bond length. In the second Pt2- site, Pt2- is bonded in a distorted water-like geometry to two Os2- and two C+2.47+ atoms. Both Pt–C bond lengths are 1.91 Å. There are eight inequivalent C+2.47+ sites. In the first C+2.47+ site, C+2.47+ is bonded in a distorted linear geometry to one Pt2- and one O2- atom. The C–O bond length is 1.16 Å. In the second C+2.47+ site, C+2.47+ is bonded in a distorted linear geometry to one Pt2- and one O2- atom. The C–O bond length is 1.16 Å. In the third C+2.47+ site, C+2.47+ is bonded in a linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.16 Å. In the fourth C+2.47+ site, C+2.47+ is bonded in a distorted linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.16 Å. In the fifth C+2.47+ site, C+2.47+ is bonded in a linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.16 Å. In the sixth C+2.47+ site, C+2.47+ is bonded in a linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.16 Å. In the seventh C+2.47+ site, C+2.47+ is bonded in a linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.16 Å. In the eighth C+2.47+ site, C+2.47+ is bonded in a linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.16 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a water-like geometry to one Os2- and one Pt2- atom. In the second H1+ site, H1+ is bonded in a water-like geometry to one Os2- and one Pt2- atom. In the third H1+ site, H1+ is bonded in a water-like geometry to two Os2- atoms. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+2.47+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+2.47+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+2.47+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C+2.47+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one C+2.47+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one C+2.47+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one C+2.47+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one C+2.47+ atom. In each OsH(CO)3 cluster, there are three inequivalent Os2- sites. In the first Os2- site, Os2- is bonded in a 6-coordinate geometry to three C+2.47+ and two H1+ atoms. There are a spread of Os–C bond distances ranging from 1.90–1.92 Å. There is one shorter (1.81 Å) and one longer (1.83 Å) Os–H bond length. In the second Os2- site, Os2- is bonded in a 5-coordinate geometry to three C+2.47+ and two H1+ atoms. All Os–C bond lengths are 1.91 Å. Both Os–H bond lengths are 1.81 Å. In the third Os2- site, Os2- is bonded in a 6-coordinate geometry to three C+2.47+ and two H1+ atoms. There is two shorter (1.91 Å) and one longer (1.92 Å) Os–C bond length. There is one shorter (1.82 Å) and one longer (1.84 Å) Os–H bond length. There are nine inequivalent C+2.47+ sites. In the first C+2.47+ site, C+2.47+ is bonded in a linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.16 Å. In the second C+2.47+ site, C+2.47+ is bonded in a distorted linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.16 Å. In the third C+2.47+ site, C+2.47+ is bonded in a linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.16 Å. In the fourth C+2.47+ site, C+2.47+ is bonded in a distorted linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.16 Å. In the fifth C+2.47+ site, C+2.47+ is bonded in a linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.16 Å. In the sixth C+2.47+ site, C+2.47+ is bonded in a linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.16 Å. In the seventh C+2.47+ site, C+2.47+ is bonded in a distorted linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.16 Å. In the eighth C+2.47+ site, C+2.47+ is bonded in a linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.16 Å. In the ninth C+2.47+ site, C+2.47+ is bonded in a linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.16 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a water-like geometry to two Os2- atoms. In the second H1+ site, H1+ is bonded in a water-like geometry to two Os2- atoms. In the third H1+ site, H1+ is bonded in a water-like geometry to two Os2- atoms. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+2.47+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+2.47+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+2.47+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C+2.47+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one C+2.47+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one C+2.47+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one C+2.47+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one C+2.47+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one C+2.47+ atom.},
doi = {10.17188/1287187},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2016},
month = {7}
}

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