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Title: Materials Data on Ni3I by Materials Project

Abstract

Ni3I is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Ni sites. In the first Ni site, Ni is bonded to eight Ni and four equivalent I atoms to form distorted NiNi8I4 cuboctahedra that share corners with twelve equivalent NiNi8I4 cuboctahedra, edges with eight equivalent NiNi8I4 cuboctahedra, edges with eight equivalent INi12 cuboctahedra, faces with four equivalent INi12 cuboctahedra, and faces with ten equivalent NiNi8I4 cuboctahedra. There are four shorter (2.66 Å) and four longer (2.69 Å) Ni–Ni bond lengths. All Ni–I bond lengths are 2.69 Å. In the second Ni site, Ni is bonded in a distorted square co-planar geometry to eight equivalent Ni and four equivalent I atoms. All Ni–I bond lengths are 2.66 Å. I is bonded to twelve Ni atoms to form INi12 cuboctahedra that share corners with four equivalent INi12 cuboctahedra, edges with eight equivalent INi12 cuboctahedra, edges with sixteen equivalent NiNi8I4 cuboctahedra, faces with four equivalent INi12 cuboctahedra, and faces with eight equivalent NiNi8I4 cuboctahedra.

Authors:
Publication Date:
Other Number(s):
mp-973896
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; Ni3I; I-Ni
OSTI Identifier:
1314313
DOI:
https://doi.org/10.17188/1314313

Citation Formats

The Materials Project. Materials Data on Ni3I by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1314313.
The Materials Project. Materials Data on Ni3I by Materials Project. United States. doi:https://doi.org/10.17188/1314313
The Materials Project. 2020. "Materials Data on Ni3I by Materials Project". United States. doi:https://doi.org/10.17188/1314313. https://www.osti.gov/servlets/purl/1314313. Pub date:Fri Jul 24 00:00:00 EDT 2020
@article{osti_1314313,
title = {Materials Data on Ni3I by Materials Project},
author = {The Materials Project},
abstractNote = {Ni3I is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Ni sites. In the first Ni site, Ni is bonded to eight Ni and four equivalent I atoms to form distorted NiNi8I4 cuboctahedra that share corners with twelve equivalent NiNi8I4 cuboctahedra, edges with eight equivalent NiNi8I4 cuboctahedra, edges with eight equivalent INi12 cuboctahedra, faces with four equivalent INi12 cuboctahedra, and faces with ten equivalent NiNi8I4 cuboctahedra. There are four shorter (2.66 Å) and four longer (2.69 Å) Ni–Ni bond lengths. All Ni–I bond lengths are 2.69 Å. In the second Ni site, Ni is bonded in a distorted square co-planar geometry to eight equivalent Ni and four equivalent I atoms. All Ni–I bond lengths are 2.66 Å. I is bonded to twelve Ni atoms to form INi12 cuboctahedra that share corners with four equivalent INi12 cuboctahedra, edges with eight equivalent INi12 cuboctahedra, edges with sixteen equivalent NiNi8I4 cuboctahedra, faces with four equivalent INi12 cuboctahedra, and faces with eight equivalent NiNi8I4 cuboctahedra.},
doi = {10.17188/1314313},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}