Materials Data on K3Al2As3 by Materials Project

doi:10.17188/1202467

Title: Materials Data on K3Al2As3 by Materials Project

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Abstract

K3Al2As3 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 5-coordinate geometry to five As3- atoms. There are a spread of K–As bond distances ranging from 3.33–3.52 Å. In the second K1+ site, K1+ is bonded in a 4-coordinate geometry to four As3- atoms. There are a spread of K–As bond distances ranging from 3.41–3.52 Å. In the third K1+ site, K1+ is bonded to five As3- atoms to form KAs5 trigonal bipyramids that share corners with eight equivalent AlAs4 tetrahedra, corners with two equivalent KAs5 trigonal bipyramids, edges with two equivalent AlAs4 tetrahedra, and edges with two equivalent KAs5 trigonal bipyramids. There are a spread of K–As bond distances ranging from 3.35–3.45 Å. Al3+ is bonded to four As3- atoms to form AlAs4 tetrahedra that share corners with two equivalent AlAs4 tetrahedra, corners with four equivalent KAs5 trigonal bipyramids, edges with three equivalent AlAs4 tetrahedra, and an edgeedge with one KAs5 trigonal bipyramid. There are a spread of Al–As bond distances ranging from 2.47–2.60 Å. There are three inequivalent As3- sites. In the first As3- site, As3- is bonded in amore »« less

Authors:: The Materials Project

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

Other Number(s):: mp-28347

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; K3Al2As3; Al-As-K

OSTI Identifier:: 1202467

DOI:: https://doi.org/10.17188/1202467

Citation Formats


                    The Materials Project. Materials Data on K3Al2As3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1202467.

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                    The Materials Project. Materials Data on K3Al2As3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1202467

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                    The Materials Project. 2020.  
"Materials Data on K3Al2As3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1202467.  https://www.osti.gov/servlets/purl/1202467. Pub date:Sat Jul 18 00:00:00 EDT 2020

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@article{osti_1202467,

  title        = {Materials Data on K3Al2As3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {K3Al2As3 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 5-coordinate geometry to five As3- atoms. There are a spread of K–As bond distances ranging from 3.33–3.52 Å. In the second K1+ site, K1+ is bonded in a 4-coordinate geometry to four As3- atoms. There are a spread of K–As bond distances ranging from 3.41–3.52 Å. In the third K1+ site, K1+ is bonded to five As3- atoms to form KAs5 trigonal bipyramids that share corners with eight equivalent AlAs4 tetrahedra, corners with two equivalent KAs5 trigonal bipyramids, edges with two equivalent AlAs4 tetrahedra, and edges with two equivalent KAs5 trigonal bipyramids. There are a spread of K–As bond distances ranging from 3.35–3.45 Å. Al3+ is bonded to four As3- atoms to form AlAs4 tetrahedra that share corners with two equivalent AlAs4 tetrahedra, corners with four equivalent KAs5 trigonal bipyramids, edges with three equivalent AlAs4 tetrahedra, and an edgeedge with one KAs5 trigonal bipyramid. There are a spread of Al–As bond distances ranging from 2.47–2.60 Å. There are three inequivalent As3- sites. In the first As3- site, As3- is bonded in a 8-coordinate geometry to four K1+ and four equivalent Al3+ atoms. In the second As3- site, As3- is bonded in a 7-coordinate geometry to five K1+ and two equivalent Al3+ atoms. In the third As3- site, As3- is bonded in a 7-coordinate geometry to five K1+ and two equivalent Al3+ atoms.},

  doi          = {10.17188/1202467},

  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/10.17188/1202467

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