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Title: Materials Data on K2AlHgBr6 by Materials Project

Abstract

K2HgAlBr6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. K1+ is bonded to twelve equivalent Br1- atoms to form KBr12 cuboctahedra that share corners with twelve equivalent KBr12 cuboctahedra, faces with six equivalent KBr12 cuboctahedra, faces with four equivalent HgBr6 octahedra, and faces with four equivalent AlBr6 octahedra. All K–Br bond lengths are 3.91 Å. Hg1+ is bonded to six equivalent Br1- atoms to form HgBr6 octahedra that share corners with six equivalent AlBr6 octahedra and faces with eight equivalent KBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Hg–Br bond lengths are 2.98 Å. Al3+ is bonded to six equivalent Br1- atoms to form AlBr6 octahedra that share corners with six equivalent HgBr6 octahedra and faces with eight equivalent KBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Al–Br bond lengths are 2.54 Å. Br1- is bonded in a 2-coordinate geometry to four equivalent K1+, one Hg1+, and one Al3+ atom.

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-1112211
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; K2AlHgBr6; Al-Br-Hg-K
OSTI Identifier:
1672975
DOI:
10.17188/1672975

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on K2AlHgBr6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1672975.
Persson, Kristin, & Project, Materials. Materials Data on K2AlHgBr6 by Materials Project. United States. doi:10.17188/1672975.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on K2AlHgBr6 by Materials Project". United States. doi:10.17188/1672975. https://www.osti.gov/servlets/purl/1672975. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1672975,
title = {Materials Data on K2AlHgBr6 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {K2HgAlBr6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. K1+ is bonded to twelve equivalent Br1- atoms to form KBr12 cuboctahedra that share corners with twelve equivalent KBr12 cuboctahedra, faces with six equivalent KBr12 cuboctahedra, faces with four equivalent HgBr6 octahedra, and faces with four equivalent AlBr6 octahedra. All K–Br bond lengths are 3.91 Å. Hg1+ is bonded to six equivalent Br1- atoms to form HgBr6 octahedra that share corners with six equivalent AlBr6 octahedra and faces with eight equivalent KBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Hg–Br bond lengths are 2.98 Å. Al3+ is bonded to six equivalent Br1- atoms to form AlBr6 octahedra that share corners with six equivalent HgBr6 octahedra and faces with eight equivalent KBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Al–Br bond lengths are 2.54 Å. Br1- is bonded in a 2-coordinate geometry to four equivalent K1+, one Hg1+, and one Al3+ atom.},
doi = {10.17188/1672975},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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