U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on NiH36(C5N)12 by Materials Project
Abstract
Ni(NH3)6(C)60(NH3)6 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of six ammonia molecules, one fullerene molecule, and one Ni(NH3)6 cluster. In the Ni(NH3)6 cluster, Ni is bonded in an octahedral geometry to six N atoms. There are a spread of Ni–N bond distances ranging from 2.15–2.19 Å. There are three inequivalent N sites. In the first N site, N is bonded in a distorted trigonal non-coplanar geometry to one Ni and three H atoms. There is two shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the second N site, N is bonded in a distorted trigonal non-coplanar geometry to one Ni and three H atoms. There is two shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the third N site, N is bonded in a distorted trigonal non-coplanar geometry to one Ni and three H atoms. There is two shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. There are nine inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one N atom. In the second H site, H is bonded in a single-bond geometry to one Nmore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1211116
- 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; NiH36(C5N)12; C-H-N-Ni
- OSTI Identifier:
- 1665720
- DOI:
- https://doi.org/10.17188/1665720
Citation Formats
The Materials Project. Materials Data on NiH36(C5N)12 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1665720.
The Materials Project. Materials Data on NiH36(C5N)12 by Materials Project. United States. doi:https://doi.org/10.17188/1665720
The Materials Project. 2020.
"Materials Data on NiH36(C5N)12 by Materials Project". United States. doi:https://doi.org/10.17188/1665720. https://www.osti.gov/servlets/purl/1665720. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1665720,
title = {Materials Data on NiH36(C5N)12 by Materials Project},
author = {The Materials Project},
abstractNote = {Ni(NH3)6(C)60(NH3)6 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of six ammonia molecules, one fullerene molecule, and one Ni(NH3)6 cluster. In the Ni(NH3)6 cluster, Ni is bonded in an octahedral geometry to six N atoms. There are a spread of Ni–N bond distances ranging from 2.15–2.19 Å. There are three inequivalent N sites. In the first N site, N is bonded in a distorted trigonal non-coplanar geometry to one Ni and three H atoms. There is two shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the second N site, N is bonded in a distorted trigonal non-coplanar geometry to one Ni and three H atoms. There is two shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the third N site, N is bonded in a distorted trigonal non-coplanar geometry to one Ni and three H atoms. There is two shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. There are nine inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one N atom. In the second H site, H is bonded in a single-bond geometry to one N atom. In the third H site, H is bonded in a single-bond geometry to one N atom. In the fourth H site, H is bonded in a single-bond geometry to one N atom. In the fifth H site, H is bonded in a single-bond geometry to one N atom. In the sixth H site, H is bonded in a single-bond geometry to one N atom. In the seventh H site, H is bonded in a single-bond geometry to one N atom. In the eighth H site, H is bonded in a single-bond geometry to one N atom. In the ninth H site, H is bonded in a single-bond geometry to one N atom.},
doi = {10.17188/1665720},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}