Materials Data on Ca(AlSe2)2 by Materials Project

doi:10.17188/1207289

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

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Abstract

Ca(AlSe2)2 crystallizes in the orthorhombic Cccm space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are four shorter (3.17 Å) and four longer (3.22 Å) Ca–Se bond lengths. Al3+ is bonded to four Se2- atoms to form edge-sharing AlSe4 tetrahedra. There are a spread of Al–Se bond distances ranging from 2.41–2.44 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to two equivalent Ca2+ and two equivalent Al3+ atoms to form a mixture of distorted edge and corner-sharing SeCa2Al2 trigonal pyramids. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two equivalent Al3+ atoms.

Authors:: The Materials Project

Publication Date:: Sat May 09 00:00:00 EDT 2020

Other Number(s):: mp-36988

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; Ca(AlSe2)2; Al-Ca-Se

OSTI Identifier:: 1207289

DOI:: https://doi.org/10.17188/1207289

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                    The Materials Project. Materials Data on Ca(AlSe2)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1207289.

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                    The Materials Project. Materials Data on Ca(AlSe2)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1207289

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                    The Materials Project. 2020.  
"Materials Data on Ca(AlSe2)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1207289.  https://www.osti.gov/servlets/purl/1207289. Pub date:Sat May 09 00:00:00 EDT 2020

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@article{osti_1207289,

  title        = {Materials Data on Ca(AlSe2)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ca(AlSe2)2 crystallizes in the orthorhombic Cccm space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are four shorter (3.17 Å) and four longer (3.22 Å) Ca–Se bond lengths. Al3+ is bonded to four Se2- atoms to form edge-sharing AlSe4 tetrahedra. There are a spread of Al–Se bond distances ranging from 2.41–2.44 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to two equivalent Ca2+ and two equivalent Al3+ atoms to form a mixture of distorted edge and corner-sharing SeCa2Al2 trigonal pyramids. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two equivalent Al3+ atoms.},

  doi          = {10.17188/1207289},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sat May 09 00:00:00 EDT 2020},

  month        = {Sat May 09 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1207289

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