Materials Data on Na3Ca3AlAs4 by Materials Project

doi:10.17188/1191244

Title: Materials Data on Na3Ca3AlAs4 by Materials Project

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Abstract

Na3Ca3AlAs4 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Na1+ is bonded to four As3- atoms to form distorted NaAs4 trigonal pyramids that share corners with two equivalent AlAs4 tetrahedra, corners with eight equivalent NaAs4 trigonal pyramids, and an edgeedge with one AlAs4 tetrahedra. There are a spread of Na–As bond distances ranging from 2.88–3.24 Å. Ca2+ is bonded in a 6-coordinate geometry to six As3- atoms. There are a spread of Ca–As bond distances ranging from 3.04–3.56 Å. Al3+ is bonded to four As3- atoms to form AlAs4 tetrahedra that share corners with six equivalent NaAs4 trigonal pyramids and edges with three equivalent NaAs4 trigonal pyramids. There are three shorter (2.47 Å) and one longer (2.53 Å) Al–As bond lengths. There are two inequivalent As3- sites. In the first As3- site, As3- is bonded in a 8-coordinate geometry to three equivalent Na1+, four equivalent Ca2+, and one Al3+ atom. In the second As3- site, As3- is bonded in a 7-coordinate geometry to three equivalent Na1+, six equivalent Ca2+, and one Al3+ atom.

Authors:: The Materials Project

Publication Date:: Sat Jul 18 00:00:00 EDT 2020

Other Number(s):: mp-15572

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; Na3Ca3AlAs4; Al-As-Ca-Na

OSTI Identifier:: 1191244

DOI:: https://doi.org/10.17188/1191244

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                    The Materials Project. Materials Data on Na3Ca3AlAs4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1191244.

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                    The Materials Project. Materials Data on Na3Ca3AlAs4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1191244

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                    The Materials Project. 2020.  
"Materials Data on Na3Ca3AlAs4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1191244.  https://www.osti.gov/servlets/purl/1191244. Pub date:Sat Jul 18 00:00:00 EDT 2020

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@article{osti_1191244,

  title        = {Materials Data on Na3Ca3AlAs4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Na3Ca3AlAs4 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Na1+ is bonded to four As3- atoms to form distorted NaAs4 trigonal pyramids that share corners with two equivalent AlAs4 tetrahedra, corners with eight equivalent NaAs4 trigonal pyramids, and an edgeedge with one AlAs4 tetrahedra. There are a spread of Na–As bond distances ranging from 2.88–3.24 Å. Ca2+ is bonded in a 6-coordinate geometry to six As3- atoms. There are a spread of Ca–As bond distances ranging from 3.04–3.56 Å. Al3+ is bonded to four As3- atoms to form AlAs4 tetrahedra that share corners with six equivalent NaAs4 trigonal pyramids and edges with three equivalent NaAs4 trigonal pyramids. There are three shorter (2.47 Å) and one longer (2.53 Å) Al–As bond lengths. There are two inequivalent As3- sites. In the first As3- site, As3- is bonded in a 8-coordinate geometry to three equivalent Na1+, four equivalent Ca2+, and one Al3+ atom. In the second As3- site, As3- is bonded in a 7-coordinate geometry to three equivalent Na1+, six equivalent Ca2+, and one Al3+ atom.},

  doi          = {10.17188/1191244},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sat Jul 18 00:00:00 EDT 2020},

  month        = {Sat Jul 18 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1191244

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