U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on NiH20PdC4(NO3)4 by Materials Project
Abstract
PdN4H12NiH4(C2O5)2(H2O)2 crystallizes in the orthorhombic I222 space group. The structure is zero-dimensional and consists of four water molecules, two NiH4(C2O5)2 clusters, and two PdN4H12 clusters. In each NiH4(C2O5)2 cluster, Ni2+ is bonded in an octahedral geometry to six O2- atoms. There are two shorter (2.06 Å) and four longer (2.08 Å) Ni–O bond lengths. C+2.50+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.28 Å) C–O bond length. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ni2+ and one C+2.50+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ni2+ and two equivalent H1+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one C+2.50+ atom. In each PdN4H12 cluster, Pd4+ is bonded in a square co-planar geometry to four equivalent N3- atoms. All Pd–N bond lengths are 2.07 Å. N3- is bonded in a distorted trigonal non-coplanar geometry tomore »
- Publication Date:
- Other Number(s):
- mp-1201334
- DOE Contract Number:
- AC02-05CH11231
- Research Org.:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Collaborations:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE; C-H-N-Ni-O-Pd; NiH20PdC4(NO3)4; crystal structure
- OSTI Identifier:
- 1723860
- DOI:
- https://doi.org/10.17188/1723860
Citation Formats
Materials Data on NiH20PdC4(NO3)4 by Materials Project. United States: N. p., 2019.
Web. doi:10.17188/1723860.
Materials Data on NiH20PdC4(NO3)4 by Materials Project. United States. doi:https://doi.org/10.17188/1723860
2019.
"Materials Data on NiH20PdC4(NO3)4 by Materials Project". United States. doi:https://doi.org/10.17188/1723860. https://www.osti.gov/servlets/purl/1723860. Pub date:Fri Jan 11 23:00:00 EST 2019
@article{osti_1723860,
title = {Materials Data on NiH20PdC4(NO3)4 by Materials Project},
abstractNote = {PdN4H12NiH4(C2O5)2(H2O)2 crystallizes in the orthorhombic I222 space group. The structure is zero-dimensional and consists of four water molecules, two NiH4(C2O5)2 clusters, and two PdN4H12 clusters. In each NiH4(C2O5)2 cluster, Ni2+ is bonded in an octahedral geometry to six O2- atoms. There are two shorter (2.06 Å) and four longer (2.08 Å) Ni–O bond lengths. C+2.50+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.28 Å) C–O bond length. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ni2+ and one C+2.50+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ni2+ and two equivalent H1+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one C+2.50+ atom. In each PdN4H12 cluster, Pd4+ is bonded in a square co-planar geometry to four equivalent N3- atoms. All Pd–N bond lengths are 2.07 Å. N3- is bonded in a distorted trigonal non-coplanar geometry to one Pd4+ and three H1+ atoms. All N–H bond lengths are 1.03 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom.},
doi = {10.17188/1723860},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}