Materials Data on Ba2Zn(HO)6 by Materials Project
Ba2Zn(HO3)2(H2)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of four hydrogen molecules and one Ba2Zn(HO3)2 framework. In the Ba2Zn(HO3)2 framework, Ba2+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of Ba–O bond distances ranging from 2.27–2.89 Å. Zn2+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are two shorter (1.87 Å) and two longer (2.49 Å) Zn–O bond lengths. 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 3-coordinate geometry to one Ba2+, one Zn2+, and one O2- atom. The O–O bond length is 1.49 Å. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent Ba2+ and one O2- atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Zn2+ and one H1+ atom.
- 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:
- 1704497
- Report Number(s):
- mp-1182663
- Country of Publication:
- United States
- Language:
- English
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