Materials Data on Al2ZnSe4 by Materials Project

doi:10.17188/1680684

Title: Materials Data on Al2ZnSe4 by Materials Project

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Abstract

ZnAl2Se4 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. Zn2+ is bonded to four Se2- atoms to form ZnSe4 tetrahedra that share corners with two equivalent ZnSe4 tetrahedra and corners with eight AlSe4 tetrahedra. There are a spread of Zn–Se bond distances ranging from 2.47–2.53 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four Se2- atoms to form AlSe4 tetrahedra that share corners with four equivalent ZnSe4 tetrahedra and corners with four AlSe4 tetrahedra. There are a spread of Al–Se bond distances ranging from 2.34–2.51 Å. In the second Al3+ site, Al3+ is bonded to four Se2- atoms to form AlSe4 tetrahedra that share corners with four equivalent ZnSe4 tetrahedra and corners with four AlSe4 tetrahedra. There are a spread of Al–Se bond distances ranging from 2.32–2.55 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to one Zn2+ and two equivalent Al3+ atoms. In the second Se2- site, Se2- is bonded in a water-like geometry to two Al3+ atoms. In the third Se2- site, Se2- is bonded to two equivalent Zn2+ and two Al3+ atoms to formmore »« less

Authors:: The Materials Project

Publication Date:: 2020-05-02

Other Number(s):: mp-1228454

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; Al2ZnSe4; Al-Se-Zn

OSTI Identifier:: 1680684

DOI:: https://doi.org/10.17188/1680684

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                    The Materials Project. Materials Data on Al2ZnSe4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1680684.

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                    The Materials Project. Materials Data on Al2ZnSe4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1680684

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                    The Materials Project. 2020.  
"Materials Data on Al2ZnSe4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1680684.  https://www.osti.gov/servlets/purl/1680684. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1680684,

  title        = {Materials Data on Al2ZnSe4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {ZnAl2Se4 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. Zn2+ is bonded to four Se2- atoms to form ZnSe4 tetrahedra that share corners with two equivalent ZnSe4 tetrahedra and corners with eight AlSe4 tetrahedra. There are a spread of Zn–Se bond distances ranging from 2.47–2.53 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four Se2- atoms to form AlSe4 tetrahedra that share corners with four equivalent ZnSe4 tetrahedra and corners with four AlSe4 tetrahedra. There are a spread of Al–Se bond distances ranging from 2.34–2.51 Å. In the second Al3+ site, Al3+ is bonded to four Se2- atoms to form AlSe4 tetrahedra that share corners with four equivalent ZnSe4 tetrahedra and corners with four AlSe4 tetrahedra. There are a spread of Al–Se bond distances ranging from 2.32–2.55 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to one Zn2+ and two equivalent Al3+ atoms. In the second Se2- site, Se2- is bonded in a water-like geometry to two Al3+ atoms. In the third Se2- site, Se2- is bonded to two equivalent Zn2+ and two Al3+ atoms to form corner-sharing SeAl2Zn2 tetrahedra. In the fourth Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to one Zn2+ and two equivalent Al3+ atoms.},

  doi          = {10.17188/1680684},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1680684

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