Materials Data on Ca(AlH4)2 by Materials Project
Abstract
Ca(AlH4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ca2+ is bonded in a 10-coordinate geometry to ten H1- atoms. There are a spread of Ca–H bond distances ranging from 2.33–2.58 Å. Al3+ is bonded to six H1- atoms to form edge-sharing AlH6 octahedra. There are a spread of Al–H bond distances ranging from 1.68–1.83 Å. There are four inequivalent H1- sites. In the first H1- site, H1- is bonded in a distorted T-shaped geometry to one Ca2+ and two equivalent Al3+ atoms. In the second H1- site, H1- is bonded in a 1-coordinate geometry to two equivalent Ca2+ and one Al3+ atom. In the third H1- site, H1- is bonded in a 1-coordinate geometry to two equivalent Ca2+ and one Al3+ atom. In the fourth H1- site, H1- is bonded in a water-like geometry to two equivalent Al3+ atoms.
- Authors:
- Publication Date:
- Other Number(s):
- mp-1214099
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- 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)
- Collaborations:
- MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE
- Keywords:
- crystal structure; Ca(AlH4)2; Al-Ca-H
- OSTI Identifier:
- 1744279
- DOI:
- https://doi.org/10.17188/1744279
Citation Formats
The Materials Project. Materials Data on Ca(AlH4)2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1744279.
The Materials Project. Materials Data on Ca(AlH4)2 by Materials Project. United States. doi:https://doi.org/10.17188/1744279
The Materials Project. 2020.
"Materials Data on Ca(AlH4)2 by Materials Project". United States. doi:https://doi.org/10.17188/1744279. https://www.osti.gov/servlets/purl/1744279. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1744279,
title = {Materials Data on Ca(AlH4)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Ca(AlH4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ca2+ is bonded in a 10-coordinate geometry to ten H1- atoms. There are a spread of Ca–H bond distances ranging from 2.33–2.58 Å. Al3+ is bonded to six H1- atoms to form edge-sharing AlH6 octahedra. There are a spread of Al–H bond distances ranging from 1.68–1.83 Å. There are four inequivalent H1- sites. In the first H1- site, H1- is bonded in a distorted T-shaped geometry to one Ca2+ and two equivalent Al3+ atoms. In the second H1- site, H1- is bonded in a 1-coordinate geometry to two equivalent Ca2+ and one Al3+ atom. In the third H1- site, H1- is bonded in a 1-coordinate geometry to two equivalent Ca2+ and one Al3+ atom. In the fourth H1- site, H1- is bonded in a water-like geometry to two equivalent Al3+ atoms.},
doi = {10.17188/1744279},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}