skip to main content
DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on ZnH18Ru2Br7N6 by Materials Project

Abstract

Ru2H18(N2Br)3ZnBr4 crystallizes in the monoclinic P2_1/m space group. The structure is zero-dimensional and consists of two Ru2H18(N2Br)3 clusters and two ZnBr4 clusters. In each Ru2H18(N2Br)3 cluster, there are two inequivalent Ru+2.50+ sites. In the first Ru+2.50+ site, Ru+2.50+ is bonded to three N3- and three Br1- atoms to form face-sharing RuBr3N3 octahedra. There are two shorter (2.13 Å) and one longer (2.14 Å) Ru–N bond lengths. There are two shorter (2.54 Å) and one longer (2.57 Å) Ru–Br bond lengths. In the second Ru+2.50+ site, Ru+2.50+ is bonded to three N3- and three Br1- atoms to form face-sharing RuBr3N3 octahedra. There are one shorter (2.11 Å) and two longer (2.12 Å) Ru–N bond lengths. There are two shorter (2.56 Å) and one longer (2.60 Å) Ru–Br bond lengths. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Ru+2.50+ 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 Ru+2.50+ and three H1+ atoms. There is one shorter (1.02 Å) and two longer (1.03 Å) N–H bond length. In the thirdmore » N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Ru+2.50+ and three H1+ atoms. All N–H bond lengths are 1.03 Å. In the fourth N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Ru+2.50+ and three H1+ atoms. All N–H bond lengths are 1.03 Å. There are ten 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- atom. 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. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 2-coordinate geometry to two Ru+2.50+ atoms. In the second Br1- site, Br1- is bonded in a 2-coordinate geometry to two Ru+2.50+ atoms. In each ZnBr4 cluster, Zn2+ is bonded in a tetrahedral geometry to four Br1- atoms. There are a spread of Zn–Br bond distances ranging from 2.42–2.48 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one Zn2+ atom. In the second Br1- site, Br1- is bonded in a single-bond geometry to one Zn2+ atom. In the third Br1- site, Br1- is bonded in a single-bond geometry to one Zn2+ atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-707342
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; ZnH18Ru2Br7N6; Br-H-N-Ru-Zn
OSTI Identifier:
1286386
DOI:
10.17188/1286386

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on ZnH18Ru2Br7N6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1286386.
Persson, Kristin, & Project, Materials. Materials Data on ZnH18Ru2Br7N6 by Materials Project. United States. doi:10.17188/1286386.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on ZnH18Ru2Br7N6 by Materials Project". United States. doi:10.17188/1286386. https://www.osti.gov/servlets/purl/1286386. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1286386,
title = {Materials Data on ZnH18Ru2Br7N6 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Ru2H18(N2Br)3ZnBr4 crystallizes in the monoclinic P2_1/m space group. The structure is zero-dimensional and consists of two Ru2H18(N2Br)3 clusters and two ZnBr4 clusters. In each Ru2H18(N2Br)3 cluster, there are two inequivalent Ru+2.50+ sites. In the first Ru+2.50+ site, Ru+2.50+ is bonded to three N3- and three Br1- atoms to form face-sharing RuBr3N3 octahedra. There are two shorter (2.13 Å) and one longer (2.14 Å) Ru–N bond lengths. There are two shorter (2.54 Å) and one longer (2.57 Å) Ru–Br bond lengths. In the second Ru+2.50+ site, Ru+2.50+ is bonded to three N3- and three Br1- atoms to form face-sharing RuBr3N3 octahedra. There are one shorter (2.11 Å) and two longer (2.12 Å) Ru–N bond lengths. There are two shorter (2.56 Å) and one longer (2.60 Å) Ru–Br bond lengths. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Ru+2.50+ 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 Ru+2.50+ and three H1+ atoms. There is one shorter (1.02 Å) and two longer (1.03 Å) N–H bond length. In the third N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Ru+2.50+ and three H1+ atoms. All N–H bond lengths are 1.03 Å. In the fourth N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Ru+2.50+ and three H1+ atoms. All N–H bond lengths are 1.03 Å. There are ten 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- atom. 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. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 2-coordinate geometry to two Ru+2.50+ atoms. In the second Br1- site, Br1- is bonded in a 2-coordinate geometry to two Ru+2.50+ atoms. In each ZnBr4 cluster, Zn2+ is bonded in a tetrahedral geometry to four Br1- atoms. There are a spread of Zn–Br bond distances ranging from 2.42–2.48 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one Zn2+ atom. In the second Br1- site, Br1- is bonded in a single-bond geometry to one Zn2+ atom. In the third Br1- site, Br1- is bonded in a single-bond geometry to one Zn2+ atom.},
doi = {10.17188/1286386},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

Dataset:

Save / Share: