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Title: Materials Data on Ni(CO)4 by Materials Project

Abstract

Ni(CO)4 is Cubic alpha N2 structured and crystallizes in the cubic Pa-3 space group. The structure is zero-dimensional and consists of eight Ni(CO)4 clusters. Ni2+ is bonded in a distorted tetrahedral geometry to four C+1.50+ atoms. There is three shorter (1.79 Å) and one longer (1.80 Å) Ni–C bond length. There are two inequivalent C+1.50+ sites. In the first C+1.50+ site, C+1.50+ is bonded in a single-bond geometry to one Ni2+ and one O2- atom. The C–O bond length is 1.15 Å. In the second C+1.50+ site, C+1.50+ is bonded in a single-bond geometry to one Ni2+ and one O2- atom. The C–O bond length is 1.15 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+1.50+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+1.50+ atom.

Authors:
Publication Date:
Other Number(s):
mp-1203274
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; Ni(CO)4; C-Ni-O
OSTI Identifier:
1738472
DOI:
https://doi.org/10.17188/1738472

Citation Formats

The Materials Project. Materials Data on Ni(CO)4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1738472.
The Materials Project. Materials Data on Ni(CO)4 by Materials Project. United States. doi:https://doi.org/10.17188/1738472
The Materials Project. 2020. "Materials Data on Ni(CO)4 by Materials Project". United States. doi:https://doi.org/10.17188/1738472. https://www.osti.gov/servlets/purl/1738472. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1738472,
title = {Materials Data on Ni(CO)4 by Materials Project},
author = {The Materials Project},
abstractNote = {Ni(CO)4 is Cubic alpha N2 structured and crystallizes in the cubic Pa-3 space group. The structure is zero-dimensional and consists of eight Ni(CO)4 clusters. Ni2+ is bonded in a distorted tetrahedral geometry to four C+1.50+ atoms. There is three shorter (1.79 Å) and one longer (1.80 Å) Ni–C bond length. There are two inequivalent C+1.50+ sites. In the first C+1.50+ site, C+1.50+ is bonded in a single-bond geometry to one Ni2+ and one O2- atom. The C–O bond length is 1.15 Å. In the second C+1.50+ site, C+1.50+ is bonded in a single-bond geometry to one Ni2+ and one O2- atom. The C–O bond length is 1.15 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+1.50+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+1.50+ atom.},
doi = {10.17188/1738472},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}