U.S. Department of EnergyOffice of Scientific and Technical Information
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.
- Authors:
- Publication Date:
- Other Number(s):
- mp-9479
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- 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)
- Collaborations:
- MIT; UC Berkeley; Duke; U Louvain
- 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 = {Thu Jul 16 00:00:00 EDT 2020},
month = {Thu Jul 16 00:00:00 EDT 2020}
}