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Title: Materials Data on CaAlH5 by Materials Project

Abstract

CaAlH5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 10-coordinate geometry to ten H1- atoms. There are a spread of Ca–H bond distances ranging from 2.29–2.55 Å. In the second Ca2+ site, Ca2+ is bonded in a 10-coordinate geometry to ten H1- atoms. There are a spread of Ca–H bond distances ranging from 2.32–2.56 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six H1- atoms to form corner-sharing AlH6 octahedra. The corner-sharing octahedra tilt angles range from 43–46°. There are a spread of Al–H bond distances ranging from 1.69–1.86 Å. In the second Al3+ site, Al3+ is bonded to six H1- atoms to form corner-sharing AlH6 octahedra. The corner-sharing octahedra tilt angles range from 43–46°. There are a spread of Al–H bond distances ranging from 1.70–1.78 Å. There are ten inequivalent H1- sites. In the first H1- site, H1- is bonded in a 2-coordinate geometry to one Ca2+ and two Al3+ atoms. In the second H1- site, H1- is bonded in a 3-coordinate geometry to two Ca2+ and one Al3+ atom. In themore » third H1- site, H1- is bonded in a distorted trigonal planar geometry to two Ca2+ and one Al3+ atom. In the fourth H1- site, H1- is bonded in a 4-coordinate geometry to three Ca2+ and one Al3+ atom. In the fifth H1- site, H1- is bonded in a 3-coordinate geometry to two Ca2+ and one Al3+ atom. In the sixth H1- site, H1- is bonded in a 3-coordinate geometry to two Ca2+ and one Al3+ atom. In the seventh H1- site, H1- is bonded in a distorted T-shaped geometry to two Ca2+ and one Al3+ atom. In the eighth H1- site, H1- is bonded in a distorted trigonal non-coplanar geometry to one Ca2+ and two Al3+ atoms. In the ninth H1- site, H1- is bonded in a 1-coordinate geometry to three Ca2+ and one Al3+ atom. In the tenth H1- site, H1- is bonded in a distorted trigonal non-coplanar geometry to two Ca2+ and one Al3+ atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-966582
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:
1313502
DOI:
10.17188/1313502

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on CaAlH5 by Materials Project. United States: N. p., 2017. Web. doi:10.17188/1313502.
Persson, Kristin, & Project, Materials. Materials Data on CaAlH5 by Materials Project. United States. doi:10.17188/1313502.
Persson, Kristin, and Project, Materials. 2017. "Materials Data on CaAlH5 by Materials Project". United States. doi:10.17188/1313502. https://www.osti.gov/servlets/purl/1313502. Pub date:Sat May 20 00:00:00 EDT 2017
@article{osti_1313502,
title = {Materials Data on CaAlH5 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {CaAlH5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 10-coordinate geometry to ten H1- atoms. There are a spread of Ca–H bond distances ranging from 2.29–2.55 Å. In the second Ca2+ site, Ca2+ is bonded in a 10-coordinate geometry to ten H1- atoms. There are a spread of Ca–H bond distances ranging from 2.32–2.56 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six H1- atoms to form corner-sharing AlH6 octahedra. The corner-sharing octahedra tilt angles range from 43–46°. There are a spread of Al–H bond distances ranging from 1.69–1.86 Å. In the second Al3+ site, Al3+ is bonded to six H1- atoms to form corner-sharing AlH6 octahedra. The corner-sharing octahedra tilt angles range from 43–46°. There are a spread of Al–H bond distances ranging from 1.70–1.78 Å. There are ten inequivalent H1- sites. In the first H1- site, H1- is bonded in a 2-coordinate geometry to one Ca2+ and two Al3+ atoms. In the second H1- site, H1- is bonded in a 3-coordinate geometry to two Ca2+ and one Al3+ atom. In the third H1- site, H1- is bonded in a distorted trigonal planar geometry to two Ca2+ and one Al3+ atom. In the fourth H1- site, H1- is bonded in a 4-coordinate geometry to three Ca2+ and one Al3+ atom. In the fifth H1- site, H1- is bonded in a 3-coordinate geometry to two Ca2+ and one Al3+ atom. In the sixth H1- site, H1- is bonded in a 3-coordinate geometry to two Ca2+ and one Al3+ atom. In the seventh H1- site, H1- is bonded in a distorted T-shaped geometry to two Ca2+ and one Al3+ atom. In the eighth H1- site, H1- is bonded in a distorted trigonal non-coplanar geometry to one Ca2+ and two Al3+ atoms. In the ninth H1- site, H1- is bonded in a 1-coordinate geometry to three Ca2+ and one Al3+ atom. In the tenth H1- site, H1- is bonded in a distorted trigonal non-coplanar geometry to two Ca2+ and one Al3+ atom.},
doi = {10.17188/1313502},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2017},
month = {5}
}

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