Materials Data on Ba2Zn(HO)6 by Materials Project
Ba2Zn(HO)6 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one Ba2Zn(HO)6 sheet oriented in the (-1, 0, 2) direction. Ba2+ is bonded in a 6-coordinate geometry to two H1+ and four O2- atoms. There are one shorter (2.84 Å) and one longer (2.96 Å) Ba–H bond lengths. There are a spread of Ba–O bond distances ranging from 2.50–2.79 Å. Zn2+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (1.82 Å) and two longer (2.57 Å) Zn–O bond lengths. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted water-like geometry to one Ba2+ and one H1+ atom. The H–H bond length is 0.76 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one H1+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one Ba2+ and 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 single-bond geometry to one Ba2+, one H1+, and one O2- atom. The O–O bond length is 1.50 Å. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, one Zn2+, and one O2- atom. In the third O2- site, O2- is bonded in a trigonal non-coplanar geometry to two equivalent Ba2+ and one Zn2+ 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:
- 1284943
- Report Number(s):
- mp-696066
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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