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Title: Materials Data on KAl(SO4)2 by Materials Project

Abstract

KAl(SO4)2 crystallizes in the trigonal P321 space group. The structure is three-dimensional. K1+ is bonded to twelve O2- atoms to form KO12 cuboctahedra that share edges with six equivalent KO12 cuboctahedra, edges with six equivalent SO4 tetrahedra, and faces with two equivalent AlO6 octahedra. There are six shorter (2.99 Å) and six longer (3.27 Å) K–O bond lengths. Al3+ is bonded to six equivalent O2- atoms to form AlO6 octahedra that share corners with six equivalent SO4 tetrahedra and faces with two equivalent KO12 cuboctahedra. All Al–O bond lengths are 1.90 Å. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three equivalent AlO6 octahedra and edges with three equivalent KO12 cuboctahedra. The corner-sharing octahedral tilt angles are 27°. There is one shorter (1.46 Å) and three longer (1.49 Å) S–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one K1+, one Al3+, and one S6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent K1+ and one S6+ atom.

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-669367
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; KAl(SO4)2; Al-K-O-S
OSTI Identifier:
1281597
DOI:
10.17188/1281597

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on KAl(SO4)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1281597.
Persson, Kristin, & Project, Materials. Materials Data on KAl(SO4)2 by Materials Project. United States. doi:10.17188/1281597.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on KAl(SO4)2 by Materials Project". United States. doi:10.17188/1281597. https://www.osti.gov/servlets/purl/1281597. Pub date:Wed Jul 22 00:00:00 EDT 2020
@article{osti_1281597,
title = {Materials Data on KAl(SO4)2 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {KAl(SO4)2 crystallizes in the trigonal P321 space group. The structure is three-dimensional. K1+ is bonded to twelve O2- atoms to form KO12 cuboctahedra that share edges with six equivalent KO12 cuboctahedra, edges with six equivalent SO4 tetrahedra, and faces with two equivalent AlO6 octahedra. There are six shorter (2.99 Å) and six longer (3.27 Å) K–O bond lengths. Al3+ is bonded to six equivalent O2- atoms to form AlO6 octahedra that share corners with six equivalent SO4 tetrahedra and faces with two equivalent KO12 cuboctahedra. All Al–O bond lengths are 1.90 Å. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three equivalent AlO6 octahedra and edges with three equivalent KO12 cuboctahedra. The corner-sharing octahedral tilt angles are 27°. There is one shorter (1.46 Å) and three longer (1.49 Å) S–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one K1+, one Al3+, and one S6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent K1+ and one S6+ atom.},
doi = {10.17188/1281597},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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