Materials Data on NaNi4H9(CO5)3 by Materials Project
Na(H2O)3Ni4H3(CO4)3 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional and consists of one Na(H2O)3 ribbon oriented in the (0, 0, 1) direction and one Ni4H3(CO4)3 framework. In the Na(H2O)3 ribbon, Na1+ is bonded to six equivalent O2- atoms to form face-sharing NaO6 octahedra. There are three shorter (2.32 Å) and three longer (2.35 Å) Na–O bond lengths. There are two inequivalent H1+ sites. In the first 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 second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. O2- is bonded in a distorted water-like geometry to two equivalent Na1+ and two H1+ atoms. In the Ni4H3(CO4)3 framework, there are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles are 40°. There are a spread of Ni–O bond distances ranging from 2.03–2.25 Å. In the second Ni2+ site, Ni2+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles are 40°. There are three shorter (2.06 Å) and three longer (2.12 Å) Ni–O bond lengths. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.28–1.31 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ni2+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Ni2+ and one H1+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Ni2+ and one C4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Ni2+ and one C4+ atom.
- Research Organization:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Contributing Organization:
- MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- OSTI ID:
- 1294832
- Report Number(s):
- mp-764390
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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