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Title: Materials Data on CaAlH5 by Materials Project

Abstract

CaAlH5 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Ca2+ is bonded in a 11-coordinate geometry to eleven H1- atoms. There are a spread of Ca–H bond distances ranging from 2.30–2.65 Å. Al3+ is bonded to six H1- atoms to form corner-sharing AlH6 octahedra. The corner-sharing octahedral tilt angles are 43°. There are a spread of Al–H bond distances ranging from 1.69–1.79 Å. There are five inequivalent H1- sites. In the first H1- site, H1- is bonded in a 1-coordinate geometry to two equivalent Ca2+ and one Al3+ atom. In the second H1- site, H1- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and one Al3+ atom. In the third H1- site, H1- is bonded in a 3-coordinate geometry to one Ca2+ and two equivalent Al3+ atoms. In the fourth H1- site, H1- is bonded in a 1-coordinate geometry to three equivalent Ca2+ and one Al3+ atom. In the fifth H1- site, H1- is bonded in a distorted single-bond geometry to three equivalent Ca2+ and one Al3+ atom.

Publication Date:
Other Number(s):
mp-583071
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; CaAlH5; Al-Ca-H
OSTI Identifier:
1277034
DOI:
10.17188/1277034

Citation Formats

The Materials Project. Materials Data on CaAlH5 by Materials Project. United States: N. p., 2017. Web. doi:10.17188/1277034.
The Materials Project. Materials Data on CaAlH5 by Materials Project. United States. doi:10.17188/1277034.
The Materials Project. 2017. "Materials Data on CaAlH5 by Materials Project". United States. doi:10.17188/1277034. https://www.osti.gov/servlets/purl/1277034. Pub date:Sat May 20 00:00:00 EDT 2017
@article{osti_1277034,
title = {Materials Data on CaAlH5 by Materials Project},
author = {The Materials Project},
abstractNote = {CaAlH5 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Ca2+ is bonded in a 11-coordinate geometry to eleven H1- atoms. There are a spread of Ca–H bond distances ranging from 2.30–2.65 Å. Al3+ is bonded to six H1- atoms to form corner-sharing AlH6 octahedra. The corner-sharing octahedral tilt angles are 43°. There are a spread of Al–H bond distances ranging from 1.69–1.79 Å. There are five inequivalent H1- sites. In the first H1- site, H1- is bonded in a 1-coordinate geometry to two equivalent Ca2+ and one Al3+ atom. In the second H1- site, H1- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and one Al3+ atom. In the third H1- site, H1- is bonded in a 3-coordinate geometry to one Ca2+ and two equivalent Al3+ atoms. In the fourth H1- site, H1- is bonded in a 1-coordinate geometry to three equivalent Ca2+ and one Al3+ atom. In the fifth H1- site, H1- is bonded in a distorted single-bond geometry to three equivalent Ca2+ and one Al3+ atom.},
doi = {10.17188/1277034},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2017},
month = {5}
}

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