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Title: Materials Data on K3AlH6 by Materials Project

Abstract

K3AlH6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to six H1- atoms to form KH6 octahedra that share corners with six equivalent AlH6 octahedra. The corner-sharing octahedra tilt angles range from 21–25°. There are a spread of K–H bond distances ranging from 2.57–2.59 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight H1- atoms. There are a spread of K–H bond distances ranging from 2.71–3.03 Å. Al3+ is bonded to six H1- atoms to form AlH6 octahedra that share corners with six equivalent KH6 octahedra. The corner-sharing octahedra tilt angles range from 21–25°. There is four shorter (1.78 Å) and two longer (1.79 Å) Al–H bond length. There are three inequivalent H1- sites. In the first H1- site, H1- is bonded in a 1-coordinate geometry to four K1+ and one Al3+ atom. In the second H1- site, H1- is bonded in a 1-coordinate geometry to four K1+ and one Al3+ atom. In the third H1- site, H1- is bonded in a 4-coordinate geometry to three K1+ and one Al3+ atom.

Publication Date:
Other Number(s):
mp-24034
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; K3AlH6; Al-H-K
OSTI Identifier:
1199873
DOI:
https://doi.org/10.17188/1199873

Citation Formats

The Materials Project. Materials Data on K3AlH6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1199873.
The Materials Project. Materials Data on K3AlH6 by Materials Project. United States. doi:https://doi.org/10.17188/1199873
The Materials Project. 2020. "Materials Data on K3AlH6 by Materials Project". United States. doi:https://doi.org/10.17188/1199873. https://www.osti.gov/servlets/purl/1199873. Pub date:Tue Jul 14 00:00:00 EDT 2020
@article{osti_1199873,
title = {Materials Data on K3AlH6 by Materials Project},
author = {The Materials Project},
abstractNote = {K3AlH6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to six H1- atoms to form KH6 octahedra that share corners with six equivalent AlH6 octahedra. The corner-sharing octahedra tilt angles range from 21–25°. There are a spread of K–H bond distances ranging from 2.57–2.59 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight H1- atoms. There are a spread of K–H bond distances ranging from 2.71–3.03 Å. Al3+ is bonded to six H1- atoms to form AlH6 octahedra that share corners with six equivalent KH6 octahedra. The corner-sharing octahedra tilt angles range from 21–25°. There is four shorter (1.78 Å) and two longer (1.79 Å) Al–H bond length. There are three inequivalent H1- sites. In the first H1- site, H1- is bonded in a 1-coordinate geometry to four K1+ and one Al3+ atom. In the second H1- site, H1- is bonded in a 1-coordinate geometry to four K1+ and one Al3+ atom. In the third H1- site, H1- is bonded in a 4-coordinate geometry to three K1+ and one Al3+ atom.},
doi = {10.17188/1199873},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}