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Title: Materials Data on NiH18(IN)6 by Materials Project

Abstract

Ni(NH3)6(I)6 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of eight I clusters and four Ni(NH3)6 clusters. In four of the I clusters, there are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a linear geometry to two equivalent I1- atoms. Both I–I bond lengths are 2.97 Å. In the second I1- site, I1- is bonded in a distorted single-bond geometry to one I1- atom. In four of the I clusters, there are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a linear geometry to two equivalent I1- atoms. Both I–I bond lengths are 2.96 Å. In the second I1- site, I1- is bonded in a distorted single-bond geometry to one I1- atom. In each Ni(NH3)6 cluster, Ni2+ is bonded in an octahedral geometry to six N+2.33- atoms. There are four shorter (2.13 Å) and two longer (2.14 Å) Ni–N bond lengths. There are three inequivalent N+2.33- sites. In the first N+2.33- site, N+2.33- is bonded in a distorted trigonal non-coplanar geometry to one Ni2+ and three H1+ atoms. There is one shorter (1.02 Å) and two longer (1.03 Å) N–H bond length. In themore » second N+2.33- site, N+2.33- is bonded in a distorted trigonal non-coplanar geometry to one Ni2+ and three H1+ atoms. There is two shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the third N+2.33- site, N+2.33- is bonded in a distorted trigonal non-coplanar geometry to one Ni2+ and three H1+ atoms. There is one shorter (1.02 Å) and two longer (1.03 Å) N–H bond length. There are nine inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N+2.33- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N+2.33- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N+2.33- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N+2.33- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N+2.33- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N+2.33- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N+2.33- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one N+2.33- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one N+2.33- atom.« less

Authors:
Publication Date:
Other Number(s):
mp-781901
DOE Contract Number:  
AC02-05CH11231; EDCBEE
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)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; NiH18(IN)6; H-I-N-Ni
OSTI Identifier:
1307592
DOI:
https://doi.org/10.17188/1307592

Citation Formats

The Materials Project. Materials Data on NiH18(IN)6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1307592.
The Materials Project. Materials Data on NiH18(IN)6 by Materials Project. United States. doi:https://doi.org/10.17188/1307592
The Materials Project. 2020. "Materials Data on NiH18(IN)6 by Materials Project". United States. doi:https://doi.org/10.17188/1307592. https://www.osti.gov/servlets/purl/1307592. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1307592,
title = {Materials Data on NiH18(IN)6 by Materials Project},
author = {The Materials Project},
abstractNote = {Ni(NH3)6(I)6 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of eight I clusters and four Ni(NH3)6 clusters. In four of the I clusters, there are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a linear geometry to two equivalent I1- atoms. Both I–I bond lengths are 2.97 Å. In the second I1- site, I1- is bonded in a distorted single-bond geometry to one I1- atom. In four of the I clusters, there are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a linear geometry to two equivalent I1- atoms. Both I–I bond lengths are 2.96 Å. In the second I1- site, I1- is bonded in a distorted single-bond geometry to one I1- atom. In each Ni(NH3)6 cluster, Ni2+ is bonded in an octahedral geometry to six N+2.33- atoms. There are four shorter (2.13 Å) and two longer (2.14 Å) Ni–N bond lengths. There are three inequivalent N+2.33- sites. In the first N+2.33- site, N+2.33- is bonded in a distorted trigonal non-coplanar geometry to one Ni2+ and three H1+ atoms. There is one shorter (1.02 Å) and two longer (1.03 Å) N–H bond length. In the second N+2.33- site, N+2.33- is bonded in a distorted trigonal non-coplanar geometry to one Ni2+ and three H1+ atoms. There is two shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the third N+2.33- site, N+2.33- is bonded in a distorted trigonal non-coplanar geometry to one Ni2+ and three H1+ atoms. There is one shorter (1.02 Å) and two longer (1.03 Å) N–H bond length. There are nine inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N+2.33- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N+2.33- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N+2.33- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N+2.33- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N+2.33- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N+2.33- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N+2.33- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one N+2.33- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one N+2.33- atom.},
doi = {10.17188/1307592},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}