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Title: Materials Data on H21OsC9NO7 by Materials Project

Abstract

OsC5H9O7N(CH3)4 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four tetramethylammonium molecules and two OsC5H9O7 clusters. In each OsC5H9O7 cluster, Os2- is bonded to two C+0.22- and four O2- atoms to form distorted OsC2O4 octahedra that share corners with two equivalent CH3O tetrahedra and an edgeedge with one OsC2O4 octahedra. Both Os–C bond lengths are 2.10 Å. There are a spread of Os–O bond distances ranging from 1.75–2.24 Å. There are five inequivalent C+0.22- sites. In the first C+0.22- site, C+0.22- is bonded in a distorted bent 120 degrees geometry to one Os2- and two O2- atoms. There is one shorter (1.23 Å) and one longer (1.37 Å) C–O bond length. In the second C+0.22- site, C+0.22- is bonded in a distorted bent 120 degrees geometry to one Os2- and two O2- atoms. There is one shorter (1.23 Å) and one longer (1.37 Å) C–O bond length. In the third C+0.22- site, C+0.22- is bonded in a tetrahedral geometry to three H1+ and one O2- atom. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. The C–O bond length is 1.45 Å. In the fourth C+0.22- site, C+0.22- ismore » bonded in a tetrahedral geometry to three H1+ and one O2- atom. All C–H bond lengths are 1.10 Å. The C–O bond length is 1.44 Å. In the fifth C+0.22- site, C+0.22- is bonded to three H1+ and one O2- atom to form CH3O tetrahedra that share corners with two equivalent OsC2O4 octahedra. The corner-sharing octahedra tilt angles range from 64–65°. All C–H bond lengths are 1.10 Å. The C–O bond length is 1.42 Å. There are nine inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C+0.22- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C+0.22- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C+0.22- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.22- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.22- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.22- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C+0.22- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.22- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.22- atom. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Os2- atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Os2- atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Os2- and one C+0.22- atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two C+0.22- atoms. In the fifth O2- site, O2- is bonded in a single-bond geometry to one C+0.22- atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one C+0.22- atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to two C+0.22- atoms.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-709068
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; H21OsC9NO7; C-H-N-O-Os
OSTI Identifier:
1286571
DOI:
10.17188/1286571

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on H21OsC9NO7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1286571.
Persson, Kristin, & Project, Materials. Materials Data on H21OsC9NO7 by Materials Project. United States. doi:10.17188/1286571.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on H21OsC9NO7 by Materials Project". United States. doi:10.17188/1286571. https://www.osti.gov/servlets/purl/1286571. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1286571,
title = {Materials Data on H21OsC9NO7 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {OsC5H9O7N(CH3)4 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four tetramethylammonium molecules and two OsC5H9O7 clusters. In each OsC5H9O7 cluster, Os2- is bonded to two C+0.22- and four O2- atoms to form distorted OsC2O4 octahedra that share corners with two equivalent CH3O tetrahedra and an edgeedge with one OsC2O4 octahedra. Both Os–C bond lengths are 2.10 Å. There are a spread of Os–O bond distances ranging from 1.75–2.24 Å. There are five inequivalent C+0.22- sites. In the first C+0.22- site, C+0.22- is bonded in a distorted bent 120 degrees geometry to one Os2- and two O2- atoms. There is one shorter (1.23 Å) and one longer (1.37 Å) C–O bond length. In the second C+0.22- site, C+0.22- is bonded in a distorted bent 120 degrees geometry to one Os2- and two O2- atoms. There is one shorter (1.23 Å) and one longer (1.37 Å) C–O bond length. In the third C+0.22- site, C+0.22- is bonded in a tetrahedral geometry to three H1+ and one O2- atom. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. The C–O bond length is 1.45 Å. In the fourth C+0.22- site, C+0.22- is bonded in a tetrahedral geometry to three H1+ and one O2- atom. All C–H bond lengths are 1.10 Å. The C–O bond length is 1.44 Å. In the fifth C+0.22- site, C+0.22- is bonded to three H1+ and one O2- atom to form CH3O tetrahedra that share corners with two equivalent OsC2O4 octahedra. The corner-sharing octahedra tilt angles range from 64–65°. All C–H bond lengths are 1.10 Å. The C–O bond length is 1.42 Å. There are nine inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C+0.22- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C+0.22- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C+0.22- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.22- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.22- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.22- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C+0.22- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.22- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.22- atom. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Os2- atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Os2- atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Os2- and one C+0.22- atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two C+0.22- atoms. In the fifth O2- site, O2- is bonded in a single-bond geometry to one C+0.22- atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one C+0.22- atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to two C+0.22- atoms.},
doi = {10.17188/1286571},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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