U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on NiH14C2(NO)12 by Materials Project
Abstract
NiC2H14(N5O3)2(NO3)2 is Brookite-like structured and crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two nitric acid molecules and one NiC2H14(N5O3)2 cluster. In the NiC2H14(N5O3)2 cluster, Ni2+ is bonded in an octahedral geometry to four N and two equivalent O2- atoms. There are two shorter (2.11 Å) and two longer (2.13 Å) Ni–N bond lengths. Both Ni–O bond lengths are 2.11 Å. C4+ is bonded in a trigonal planar geometry to three N atoms. There are a spread of C–N bond distances ranging from 1.33–1.37 Å. There are five inequivalent N sites. In the first N site, N is bonded in a distorted trigonal planar geometry to one Ni2+, one C4+, and one N atom. The N–N bond length is 1.36 Å. In the second N site, N is bonded in a 3-coordinate geometry to one C4+, one N, and one H1+ atom. The N–N bond length is 1.41 Å. The N–H bond length is 1.03 Å. In the third N site, N is bonded in a water-like geometry to one Ni2+, one N, and two H1+ atoms. Both N–H bond lengths are 1.03 Å. In the fourth N site, N is bonded in amore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1204939
- 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; NiH14C2(NO)12; C-H-N-Ni-O
- OSTI Identifier:
- 1728961
- DOI:
- https://doi.org/10.17188/1728961
Citation Formats
The Materials Project. Materials Data on NiH14C2(NO)12 by Materials Project. United States: N. p., 2019.
Web. doi:10.17188/1728961.
The Materials Project. Materials Data on NiH14C2(NO)12 by Materials Project. United States. doi:https://doi.org/10.17188/1728961
The Materials Project. 2019.
"Materials Data on NiH14C2(NO)12 by Materials Project". United States. doi:https://doi.org/10.17188/1728961. https://www.osti.gov/servlets/purl/1728961. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1728961,
title = {Materials Data on NiH14C2(NO)12 by Materials Project},
author = {The Materials Project},
abstractNote = {NiC2H14(N5O3)2(NO3)2 is Brookite-like structured and crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two nitric acid molecules and one NiC2H14(N5O3)2 cluster. In the NiC2H14(N5O3)2 cluster, Ni2+ is bonded in an octahedral geometry to four N and two equivalent O2- atoms. There are two shorter (2.11 Å) and two longer (2.13 Å) Ni–N bond lengths. Both Ni–O bond lengths are 2.11 Å. C4+ is bonded in a trigonal planar geometry to three N atoms. There are a spread of C–N bond distances ranging from 1.33–1.37 Å. There are five inequivalent N sites. In the first N site, N is bonded in a distorted trigonal planar geometry to one Ni2+, one C4+, and one N atom. The N–N bond length is 1.36 Å. In the second N site, N is bonded in a 3-coordinate geometry to one C4+, one N, and one H1+ atom. The N–N bond length is 1.41 Å. The N–H bond length is 1.03 Å. In the third N site, N is bonded in a water-like geometry to one Ni2+, one N, and two H1+ atoms. Both N–H bond lengths are 1.03 Å. In the fourth N site, N is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the fifth N site, N is bonded in a distorted trigonal planar geometry to one N and two O2- atoms. Both N–O bond lengths are 1.25 Å. There are seven inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N atom. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Ni2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a single-bond geometry to one N atom. In the third O2- site, O2- is bonded in a single-bond geometry to one N atom.},
doi = {10.17188/1728961},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Sat Jan 12 00:00:00 EST 2019},
month = {Sat Jan 12 00:00:00 EST 2019}
}