U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on NiP6H4(N2O9)2 by Materials Project
Abstract
NiP6H4(N2O9)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two NiP6H4(N2O9)2 clusters. Ni2+ is bonded to four H1+ and two equivalent O2- atoms to form NiH4O2 octahedra that share corners with two equivalent PO4 tetrahedra. There is two shorter (1.56 Å) and two longer (1.57 Å) Ni–H bond length. Both Ni–O bond lengths are 1.82 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.46–1.64 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.46–1.65 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one NiH4O2 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedral tilt angles are 41°. There are a spread of P–O bond distances ranging from 1.46–1.65 Å. There are two inequivalent N sites. In the first N site, N is bonded in a single-bond geometry to one O2- atom. The N–O bondmore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1211379
- 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; NiP6H4(N2O9)2; H-N-Ni-O-P
- OSTI Identifier:
- 1723660
- DOI:
- https://doi.org/10.17188/1723660
Citation Formats
The Materials Project. Materials Data on NiP6H4(N2O9)2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1723660.
The Materials Project. Materials Data on NiP6H4(N2O9)2 by Materials Project. United States. doi:https://doi.org/10.17188/1723660
The Materials Project. 2020.
"Materials Data on NiP6H4(N2O9)2 by Materials Project". United States. doi:https://doi.org/10.17188/1723660. https://www.osti.gov/servlets/purl/1723660. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1723660,
title = {Materials Data on NiP6H4(N2O9)2 by Materials Project},
author = {The Materials Project},
abstractNote = {NiP6H4(N2O9)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two NiP6H4(N2O9)2 clusters. Ni2+ is bonded to four H1+ and two equivalent O2- atoms to form NiH4O2 octahedra that share corners with two equivalent PO4 tetrahedra. There is two shorter (1.56 Å) and two longer (1.57 Å) Ni–H bond length. Both Ni–O bond lengths are 1.82 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.46–1.64 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.46–1.65 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one NiH4O2 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedral tilt angles are 41°. There are a spread of P–O bond distances ranging from 1.46–1.65 Å. There are two inequivalent N sites. In the first N site, N is bonded in a single-bond geometry to one O2- atom. The N–O bond length is 1.34 Å. In the second N site, N is bonded in a single-bond geometry to one O2- atom. The N–O bond length is 1.34 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one Ni2+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one Ni2+ atom. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one N atom. In the third O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ni2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. In the seventh O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one N atom.},
doi = {10.17188/1723660},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Wed Apr 29 00:00:00 EDT 2020},
month = {Wed Apr 29 00:00:00 EDT 2020}
}