U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on NiH7C3NO6 by Materials Project
Abstract
NiH3(CO2)3NH4 crystallizes in the monoclinic C2 space group. The structure is three-dimensional and consists of four ammonium molecules and one NiH3(CO2)3 framework. In the NiH3(CO2)3 framework, Ni2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Ni–O bond distances ranging from 2.07–2.15 Å. There are four inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.10 Å. Both C–O bond lengths are 1.27 Å. In the second C2+ site, C2+ is bonded in a trigonal planar geometry to one H1+ and two equivalent O2- atoms. The C–H bond length is 1.10 Å. Both C–O bond lengths are 1.27 Å. In the third C2+ site, C2+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.10 Å. Both C–O bond lengths are 1.27 Å. In the fourth C2+ site, C2+ is bonded in a trigonal planar geometry to one H1+ and two equivalent O2- atoms. The C–H bond length is 1.10 Å. Both C–O bond lengths are 1.27 Å. There are four inequivalent H1+ sites. Inmore »
- Publication Date:
- Other Number(s):
- mp-1220171
- 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; NiH7C3NO6; crystal structure
- OSTI Identifier:
- 1706972
- DOI:
- https://doi.org/10.17188/1706972
Citation Formats
Materials Data on NiH7C3NO6 by Materials Project. United States: N. p., 2019.
Web. doi:10.17188/1706972.
Materials Data on NiH7C3NO6 by Materials Project. United States. doi:https://doi.org/10.17188/1706972
2019.
"Materials Data on NiH7C3NO6 by Materials Project". United States. doi:https://doi.org/10.17188/1706972. https://www.osti.gov/servlets/purl/1706972. Pub date:Sat Jan 12 04:00:00 UTC 2019
@article{osti_1706972,
title = {Materials Data on NiH7C3NO6 by Materials Project},
abstractNote = {NiH3(CO2)3NH4 crystallizes in the monoclinic C2 space group. The structure is three-dimensional and consists of four ammonium molecules and one NiH3(CO2)3 framework. In the NiH3(CO2)3 framework, Ni2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Ni–O bond distances ranging from 2.07–2.15 Å. There are four inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.10 Å. Both C–O bond lengths are 1.27 Å. In the second C2+ site, C2+ is bonded in a trigonal planar geometry to one H1+ and two equivalent O2- atoms. The C–H bond length is 1.10 Å. Both C–O bond lengths are 1.27 Å. In the third C2+ site, C2+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.10 Å. Both C–O bond lengths are 1.27 Å. In the fourth C2+ site, C2+ is bonded in a trigonal planar geometry to one H1+ and two equivalent O2- atoms. The C–H bond length is 1.10 Å. Both C–O bond lengths are 1.27 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Ni2+ and one C2+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Ni2+ and one C2+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Ni2+ and one C2+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ni2+ and one C2+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ni2+ and one C2+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ni2+ and one C2+ atom.},
doi = {10.17188/1706972},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}