DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on Mg(AlSe2)2 by Materials Project

Abstract

Mg(AlSe2)2 crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of three Mg(AlSe2)2 sheets oriented in the (0, 0, 1) direction. Mg2+ is bonded to six equivalent Se2- atoms to form MgSe6 octahedra that share corners with six equivalent AlSe4 tetrahedra and edges with six equivalent MgSe6 octahedra. All Mg–Se bond lengths are 2.68 Å. Al3+ is bonded to four Se2- atoms to form AlSe4 tetrahedra that share corners with three equivalent MgSe6 octahedra and corners with six equivalent AlSe4 tetrahedra. The corner-sharing octahedral tilt angles are 58°. There are one shorter (2.31 Å) and three longer (2.51 Å) Al–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three equivalent Mg2+ and one Al3+ atom to form a mixture of distorted edge and corner-sharing SeMg3Al trigonal pyramids. In the second Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to three equivalent Al3+ atoms.

Publication Date:
Other Number(s):
mp-9479
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; Mg(AlSe2)2; Al-Mg-Se
OSTI Identifier:
1313270
DOI:
https://doi.org/10.17188/1313270

Citation Formats

The Materials Project. Materials Data on Mg(AlSe2)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1313270.
The Materials Project. Materials Data on Mg(AlSe2)2 by Materials Project. United States. doi:https://doi.org/10.17188/1313270
The Materials Project. 2020. "Materials Data on Mg(AlSe2)2 by Materials Project". United States. doi:https://doi.org/10.17188/1313270. https://www.osti.gov/servlets/purl/1313270. Pub date:Thu Jul 16 00:00:00 EDT 2020
@article{osti_1313270,
title = {Materials Data on Mg(AlSe2)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Mg(AlSe2)2 crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of three Mg(AlSe2)2 sheets oriented in the (0, 0, 1) direction. Mg2+ is bonded to six equivalent Se2- atoms to form MgSe6 octahedra that share corners with six equivalent AlSe4 tetrahedra and edges with six equivalent MgSe6 octahedra. All Mg–Se bond lengths are 2.68 Å. Al3+ is bonded to four Se2- atoms to form AlSe4 tetrahedra that share corners with three equivalent MgSe6 octahedra and corners with six equivalent AlSe4 tetrahedra. The corner-sharing octahedral tilt angles are 58°. There are one shorter (2.31 Å) and three longer (2.51 Å) Al–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three equivalent Mg2+ and one Al3+ atom to form a mixture of distorted edge and corner-sharing SeMg3Al trigonal pyramids. In the second Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to three equivalent Al3+ atoms.},
doi = {10.17188/1313270},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}