Materials Data on Al5Se8 by Materials Project

doi:10.17188/1679783

Title: Materials Data on Al5Se8 by Materials Project

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Abstract

Al5Se8 crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six Se+1.88- atoms to form AlSe6 octahedra that share corners with three equivalent AlSe4 tetrahedra and edges with six equivalent AlSe6 octahedra. There are three shorter (2.51 Å) and three longer (2.66 Å) Al–Se bond lengths. In the second Al3+ site, Al3+ is bonded to four equivalent Se+1.88- atoms to form corner-sharing AlSe4 tetrahedra. The corner-sharing octahedral tilt angles are 61°. All Al–Se bond lengths are 2.45 Å. There are two inequivalent Se+1.88- sites. In the first Se+1.88- site, Se+1.88- is bonded to four Al3+ atoms to form a mixture of distorted edge and corner-sharing SeAl4 tetrahedra. In the second Se+1.88- site, Se+1.88- is bonded in a distorted T-shaped geometry to three equivalent Al3+ atoms.

Authors:: The Materials Project

Publication Date:: 2020-05-03

Other Number(s):: mp-1228165

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; Al5Se8; Al-Se

OSTI Identifier:: 1679783

DOI:: https://doi.org/10.17188/1679783

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                    The Materials Project. Materials Data on Al5Se8 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1679783.

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                    The Materials Project. Materials Data on Al5Se8 by Materials Project.  United States.  doi:https://doi.org/10.17188/1679783

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                    The Materials Project. 2020.  
"Materials Data on Al5Se8 by Materials Project".  United States.  doi:https://doi.org/10.17188/1679783.  https://www.osti.gov/servlets/purl/1679783. Pub date:Sun May 03 00:00:00 EDT 2020

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@article{osti_1679783,

  title        = {Materials Data on Al5Se8 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Al5Se8 crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six Se+1.88- atoms to form AlSe6 octahedra that share corners with three equivalent AlSe4 tetrahedra and edges with six equivalent AlSe6 octahedra. There are three shorter (2.51 Å) and three longer (2.66 Å) Al–Se bond lengths. In the second Al3+ site, Al3+ is bonded to four equivalent Se+1.88- atoms to form corner-sharing AlSe4 tetrahedra. The corner-sharing octahedral tilt angles are 61°. All Al–Se bond lengths are 2.45 Å. There are two inequivalent Se+1.88- sites. In the first Se+1.88- site, Se+1.88- is bonded to four Al3+ atoms to form a mixture of distorted edge and corner-sharing SeAl4 tetrahedra. In the second Se+1.88- site, Se+1.88- is bonded in a distorted T-shaped geometry to three equivalent Al3+ atoms.},

  doi          = {10.17188/1679783},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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