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Title: 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.

Publication Date:
Other Number(s):
mp-1214099
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
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}
}