Materials Data on Na2NiH4(SeO5)2 by Materials Project
(NaH2SeO4)2NiO2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional and consists of one nickel dihydroxide molecule and one NaH2SeO4 framework. In the NaH2SeO4 framework, Na1+ is bonded in a 5-coordinate geometry to one H1+ and four O2- atoms. The Na–H bond length is 2.43 Å. There are a spread of Na–O bond distances ranging from 2.30–2.60 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.67 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to one Na1+ and one H1+ atom. The H–H bond length is 0.75 Å. Se6+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.70–1.79 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Na1+, one H1+, and one Se6+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Na1+ and one Se6+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to one H1+ and one Se6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+ and one O2- atom. The O–O bond length is 1.24 Å.
- Research Organization:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Contributing Organization:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231
- OSTI ID:
- 1704588
- Report Number(s):
- mp-1180472
- Country of Publication:
- United States
- Language:
- English
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