Materials Data on BaH4O3 by Materials Project
(BaH3O2)2H2O2 crystallizes in the monoclinic P2_1/m space group. The structure is one-dimensional and consists of two water molecules and one BaH3O2 ribbon oriented in the (0, 1, 0) direction. In the BaH3O2 ribbon, Ba2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Ba–O bond distances ranging from 2.71–2.85 Å. 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 0.97 Å. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one Ba2+ and two equivalent H1+ atoms. In the second O2- site, O2- is bonded in a single-bond geometry to three equivalent Ba2+ and one H1+ 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:
- 1278793
- Report Number(s):
- mp-626726
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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