Materials Data on Ba(CdAs)2 by Materials Project

doi:10.17188/1308013

Title: Materials Data on Ba(CdAs)2 by Materials Project

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Abstract

Ba(CdAs)2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Ba2+ is bonded to six equivalent As3- atoms to form BaAs6 octahedra that share corners with twelve equivalent CdAs4 tetrahedra, edges with six equivalent BaAs6 octahedra, and edges with six equivalent CdAs4 tetrahedra. All Ba–As bond lengths are 3.35 Å. Cd2+ is bonded to four equivalent As3- atoms to form CdAs4 tetrahedra that share corners with six equivalent BaAs6 octahedra, corners with six equivalent CdAs4 tetrahedra, edges with three equivalent BaAs6 octahedra, and edges with three equivalent CdAs4 tetrahedra. The corner-sharing octahedra tilt angles range from 20–52°. There are three shorter (2.78 Å) and one longer (2.85 Å) Cd–As bond lengths. As3- is bonded to three equivalent Ba2+ and four equivalent Cd2+ atoms to form a mixture of distorted corner and edge-sharing AsBa3Cd4 pentagonal bipyramids.

Authors:: The Materials Project

Publication Date:: Wed Jul 15 00:00:00 EDT 2020

Other Number(s):: mp-8281

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; Ba(CdAs)2; As-Ba-Cd

OSTI Identifier:: 1308013

DOI:: https://doi.org/10.17188/1308013

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                    The Materials Project. Materials Data on Ba(CdAs)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1308013.

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                    The Materials Project. Materials Data on Ba(CdAs)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1308013

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                    The Materials Project. 2020.  
"Materials Data on Ba(CdAs)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1308013.  https://www.osti.gov/servlets/purl/1308013. Pub date:Wed Jul 15 00:00:00 EDT 2020

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@article{osti_1308013,

  title        = {Materials Data on Ba(CdAs)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ba(CdAs)2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Ba2+ is bonded to six equivalent As3- atoms to form BaAs6 octahedra that share corners with twelve equivalent CdAs4 tetrahedra, edges with six equivalent BaAs6 octahedra, and edges with six equivalent CdAs4 tetrahedra. All Ba–As bond lengths are 3.35 Å. Cd2+ is bonded to four equivalent As3- atoms to form CdAs4 tetrahedra that share corners with six equivalent BaAs6 octahedra, corners with six equivalent CdAs4 tetrahedra, edges with three equivalent BaAs6 octahedra, and edges with three equivalent CdAs4 tetrahedra. The corner-sharing octahedra tilt angles range from 20–52°. There are three shorter (2.78 Å) and one longer (2.85 Å) Cd–As bond lengths. As3- is bonded to three equivalent Ba2+ and four equivalent Cd2+ atoms to form a mixture of distorted corner and edge-sharing AsBa3Cd4 pentagonal bipyramids.},

  doi          = {10.17188/1308013},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Jul 15 00:00:00 EDT 2020},

  month        = {Wed Jul 15 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1308013

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