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Title: Materials Data on KH18OsN6(ClO2)4 by Materials Project

Abstract

KH(O2Cl)4OsN6H15H2 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one hydrogen molecule; one OsN6H15 cluster; and one KH(O2Cl)4 sheet oriented in the (0, 0, 1) direction. In the OsN6H15 cluster, Os3+ is bonded in an octahedral geometry to six N+0.33- atoms. There are a spread of Os–N bond distances ranging from 1.89–2.22 Å. There are six inequivalent N+0.33- sites. In the first N+0.33- site, N+0.33- is bonded in a distorted trigonal planar geometry to one Os3+ and two H1+ atoms. Both N–H bond lengths are 1.03 Å. In the second N+0.33- site, N+0.33- is bonded in a distorted trigonal planar geometry to one Os3+ and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the third N+0.33- site, N+0.33- is bonded in a distorted trigonal planar geometry to one Os3+ and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the fourth N+0.33- site, N+0.33- is bonded in a trigonal non-coplanar geometry to one Os3+ and three H1+ atoms. There is one shorter (1.02 Å) and two longer (1.03 Å) N–H bond length. In the fifthmore » N+0.33- site, N+0.33- is bonded in a distorted trigonal non-coplanar geometry to one Os3+ and three H1+ atoms. All N–H bond lengths are 1.03 Å. In the sixth N+0.33- site, N+0.33- is bonded in a trigonal non-coplanar geometry to one Os3+ and three H1+ atoms. There is one shorter (1.02 Å) and two longer (1.03 Å) N–H bond length. There are fifteen inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N+0.33- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N+0.33- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N+0.33- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.33- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.33- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.33- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N+0.33- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.33- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.33- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.33- atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one N+0.33- atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.33- atom. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.33- atom. In the fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.33- atom. In the fifteenth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.33- atom. In the KH(O2Cl)4 sheet, K1+ is bonded in a 8-coordinate geometry to six O2- and two Cl1- atoms. There are a spread of K–O bond distances ranging from 2.87–3.43 Å. There are one shorter (3.16 Å) and one longer (3.25 Å) K–Cl bond lengths. H1+ is bonded in a single-bond geometry to one Cl1- atom. The H–Cl bond length is 1.30 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and one Cl1- atom. The O–Cl bond length is 1.48 Å. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and one Cl1- atom. The O–Cl bond length is 1.47 Å. In the third O2- site, O2- is bonded in a single-bond geometry to one K1+ and one Cl1- atom. The O–Cl bond length is 1.47 Å. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one Cl1- atom. The O–Cl bond length is 1.46 Å. In the fifth O2- site, O2- is bonded in a single-bond geometry to one K1+ and one Cl1- atom. The O–Cl bond length is 1.45 Å. In the sixth O2- site, O2- is bonded in a single-bond geometry to one Cl1- atom. The O–Cl bond length is 1.45 Å. In the seventh O2- site, O2- is bonded in a single-bond geometry to one Cl1- atom. The O–Cl bond length is 1.49 Å. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and one Cl1- atom. The O–Cl bond length is 1.47 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a tetrahedral geometry to four O2- atoms. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one K1+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one K1+ and one H1+ atom. In the fourth Cl1- site, Cl1- is bonded in a tetrahedral geometry to four O2- atoms.« less

Publication Date:
Other Number(s):
mp-695694
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; KH18OsN6(ClO2)4; Cl-H-K-N-O-Os
OSTI Identifier:
1284872
DOI:
10.17188/1284872

Citation Formats

The Materials Project. Materials Data on KH18OsN6(ClO2)4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1284872.
The Materials Project. Materials Data on KH18OsN6(ClO2)4 by Materials Project. United States. doi:10.17188/1284872.
The Materials Project. 2020. "Materials Data on KH18OsN6(ClO2)4 by Materials Project". United States. doi:10.17188/1284872. https://www.osti.gov/servlets/purl/1284872. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1284872,
title = {Materials Data on KH18OsN6(ClO2)4 by Materials Project},
author = {The Materials Project},
abstractNote = {KH(O2Cl)4OsN6H15H2 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one hydrogen molecule; one OsN6H15 cluster; and one KH(O2Cl)4 sheet oriented in the (0, 0, 1) direction. In the OsN6H15 cluster, Os3+ is bonded in an octahedral geometry to six N+0.33- atoms. There are a spread of Os–N bond distances ranging from 1.89–2.22 Å. There are six inequivalent N+0.33- sites. In the first N+0.33- site, N+0.33- is bonded in a distorted trigonal planar geometry to one Os3+ and two H1+ atoms. Both N–H bond lengths are 1.03 Å. In the second N+0.33- site, N+0.33- is bonded in a distorted trigonal planar geometry to one Os3+ and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the third N+0.33- site, N+0.33- is bonded in a distorted trigonal planar geometry to one Os3+ and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the fourth N+0.33- site, N+0.33- is bonded in a trigonal non-coplanar geometry to one Os3+ and three H1+ atoms. There is one shorter (1.02 Å) and two longer (1.03 Å) N–H bond length. In the fifth N+0.33- site, N+0.33- is bonded in a distorted trigonal non-coplanar geometry to one Os3+ and three H1+ atoms. All N–H bond lengths are 1.03 Å. In the sixth N+0.33- site, N+0.33- is bonded in a trigonal non-coplanar geometry to one Os3+ and three H1+ atoms. There is one shorter (1.02 Å) and two longer (1.03 Å) N–H bond length. There are fifteen inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N+0.33- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N+0.33- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N+0.33- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.33- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.33- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.33- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N+0.33- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.33- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.33- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.33- atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one N+0.33- atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.33- atom. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.33- atom. In the fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.33- atom. In the fifteenth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.33- atom. In the KH(O2Cl)4 sheet, K1+ is bonded in a 8-coordinate geometry to six O2- and two Cl1- atoms. There are a spread of K–O bond distances ranging from 2.87–3.43 Å. There are one shorter (3.16 Å) and one longer (3.25 Å) K–Cl bond lengths. H1+ is bonded in a single-bond geometry to one Cl1- atom. The H–Cl bond length is 1.30 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and one Cl1- atom. The O–Cl bond length is 1.48 Å. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and one Cl1- atom. The O–Cl bond length is 1.47 Å. In the third O2- site, O2- is bonded in a single-bond geometry to one K1+ and one Cl1- atom. The O–Cl bond length is 1.47 Å. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one Cl1- atom. The O–Cl bond length is 1.46 Å. In the fifth O2- site, O2- is bonded in a single-bond geometry to one K1+ and one Cl1- atom. The O–Cl bond length is 1.45 Å. In the sixth O2- site, O2- is bonded in a single-bond geometry to one Cl1- atom. The O–Cl bond length is 1.45 Å. In the seventh O2- site, O2- is bonded in a single-bond geometry to one Cl1- atom. The O–Cl bond length is 1.49 Å. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and one Cl1- atom. The O–Cl bond length is 1.47 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a tetrahedral geometry to four O2- atoms. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one K1+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one K1+ and one H1+ atom. In the fourth Cl1- site, Cl1- is bonded in a tetrahedral geometry to four O2- atoms.},
doi = {10.17188/1284872},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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