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

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

Abstract

Ni(IN1)6 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional and consists of four nickel molecules and one IN1 framework. In the IN1 framework, there are three inequivalent N+0.67+ sites. In the first N+0.67+ site, N+0.67+ is bonded in a 2-coordinate geometry to two equivalent I1- atoms. There are one shorter (2.00 Å) and one longer (2.52 Å) N–I bond lengths. In the second N+0.67+ site, N+0.67+ is bonded in a distorted water-like geometry to two I1- atoms. There are one shorter (2.07 Å) and one longer (2.25 Å) N–I bond lengths. In the third N+0.67+ site, N+0.67+ is bonded in a distorted water-like geometry to two I1- atoms. There are one shorter (2.03 Å) and one longer (2.31 Å) N–I bond lengths. There are four inequivalent I1- sites. In the first I1- site, I1- is bonded in a 6-coordinate geometry to four I1- atoms. There are two shorter (3.22 Å) and two longer (3.96 Å) I–I bond lengths. In the second I1- site, I1- is bonded in an L-shaped geometry to two N+0.67+ and two I1- atoms. The I–I bond length is 3.61 Å. In the third I1- site, I1- is bonded in a distorted rectangular see-saw-likemore » geometry to four N+0.67+ atoms. In the fourth I1- site, I1- is bonded in a distorted square co-planar geometry to four I1- atoms. Both I–I bond lengths are 2.78 Å.« less

Publication Date:
Other Number(s):
mp-1210513
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; Ni(IN)6; I-N-Ni
OSTI Identifier:
1651619
DOI:
https://doi.org/10.17188/1651619

Citation Formats

The Materials Project. Materials Data on Ni(IN)6 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1651619.
The Materials Project. Materials Data on Ni(IN)6 by Materials Project. United States. doi:https://doi.org/10.17188/1651619
The Materials Project. 2019. "Materials Data on Ni(IN)6 by Materials Project". United States. doi:https://doi.org/10.17188/1651619. https://www.osti.gov/servlets/purl/1651619. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1651619,
title = {Materials Data on Ni(IN)6 by Materials Project},
author = {The Materials Project},
abstractNote = {Ni(IN1)6 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional and consists of four nickel molecules and one IN1 framework. In the IN1 framework, there are three inequivalent N+0.67+ sites. In the first N+0.67+ site, N+0.67+ is bonded in a 2-coordinate geometry to two equivalent I1- atoms. There are one shorter (2.00 Å) and one longer (2.52 Å) N–I bond lengths. In the second N+0.67+ site, N+0.67+ is bonded in a distorted water-like geometry to two I1- atoms. There are one shorter (2.07 Å) and one longer (2.25 Å) N–I bond lengths. In the third N+0.67+ site, N+0.67+ is bonded in a distorted water-like geometry to two I1- atoms. There are one shorter (2.03 Å) and one longer (2.31 Å) N–I bond lengths. There are four inequivalent I1- sites. In the first I1- site, I1- is bonded in a 6-coordinate geometry to four I1- atoms. There are two shorter (3.22 Å) and two longer (3.96 Å) I–I bond lengths. In the second I1- site, I1- is bonded in an L-shaped geometry to two N+0.67+ and two I1- atoms. The I–I bond length is 3.61 Å. In the third I1- site, I1- is bonded in a distorted rectangular see-saw-like geometry to four N+0.67+ atoms. In the fourth I1- site, I1- is bonded in a distorted square co-planar geometry to four I1- atoms. Both I–I bond lengths are 2.78 Å.},
doi = {10.17188/1651619},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}