Materials Data on Ba3AlHO4 by Materials Project
Ba3AlO4H crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to two equivalent H1- and seven O2- atoms. There are one shorter (2.89 Å) and one longer (2.96 Å) Ba–H bond lengths. There are a spread of Ba–O bond distances ranging from 2.78–3.24 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to two equivalent H1- and six O2- atoms. There are one shorter (2.88 Å) and one longer (3.04 Å) Ba–H bond lengths. There are a spread of Ba–O bond distances ranging from 2.67–2.87 Å. Al3+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.78 Å) and two longer (1.80 Å) Al–O bond length. H1- is bonded to six Ba2+ atoms to form distorted corner-sharing HBa6 octahedra. The corner-sharing octahedra tilt angles range from 37–45°. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to five Ba2+ and one Al3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to five Ba2+ and one Al3+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to five Ba2+ and one Al3+ 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:
- 1286348
- Report Number(s):
- mp-707218
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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