Materials Data on Ba(H9O5)2 by Materials Project
Ba(H3O4)2(H2)4(H2O)2 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of sixteen hydrogen molecules; eight water molecules; and two Ba(H3O4)2 ribbons oriented in the (0, 1, 0) direction. In each Ba(H3O4)2 ribbon, Ba2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.43–3.17 Å. There are six 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 1.00 Å. In the third 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 fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. In the fifth 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 sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Ba2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+ and one O2- atom. The O–O bond length is 1.29 Å. In the third O2- site, O2- is bonded in a water-like geometry to one Ba2+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one O2- atom. The O–O bond length is 1.44 Å. In the fifth 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 1.49 Å. In the sixth O2- site, O2- is bonded in a distorted L-shaped geometry to one Ba2+ and one O2- atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+ and one O2- atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one Ba2+, one H1+, and one O2- 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:
- 1286471
- Report Number(s):
- mp-707786
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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