U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Ba3AlHO4 by Materials Project
Abstract
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+more »
- Authors:
- Publication Date:
- Research Org.:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Contributing Org.:
- MIT; UC Berkeley; Duke; U Louvain
- OSTI Identifier:
- 1286348
- Report Number(s):
- mp-707218
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- Resource Type:
- Data
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 36 MATERIALS SCIENCE; crystal structure; Ba3AlHO4; Al-Ba-H-O
Citation Formats
The Materials Project. Materials Data on Ba3AlHO4 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1286348.
The Materials Project. Materials Data on Ba3AlHO4 by Materials Project. United States. https://doi.org/10.17188/1286348
The Materials Project. 2020.
"Materials Data on Ba3AlHO4 by Materials Project". United States. https://doi.org/10.17188/1286348. https://www.osti.gov/servlets/purl/1286348.
@article{osti_1286348,
title = {Materials Data on Ba3AlHO4 by Materials Project},
author = {The Materials Project},
abstractNote = {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.},
doi = {10.17188/1286348},
url = {https://www.osti.gov/biblio/1286348},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Mon Jul 20 00:00:00 EDT 2020},
month = {Mon Jul 20 00:00:00 EDT 2020}
}