Materials Data on Ba4SiAs4 by Materials Project

doi:10.17188/1189873

Title: Materials Data on Ba4SiAs4 by Materials Project

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Abstract

Ba4SiAs4 crystallizes in the cubic P-43n space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to six As3- atoms to form BaAs6 octahedra that share corners with six equivalent BaAs6 octahedra, corners with three equivalent SiAs4 tetrahedra, edges with twelve BaAs6 octahedra, and a faceface with one SiAs4 tetrahedra. The corner-sharing octahedra tilt angles range from 17–19°. All Ba–As bond lengths are 3.44 Å. In the second Ba2+ site, Ba2+ is bonded to six As3- atoms to form BaAs6 octahedra that share corners with six BaAs6 octahedra, corners with three SiAs4 tetrahedra, edges with twelve BaAs6 octahedra, and a faceface with one SiAs4 tetrahedra. The corner-sharing octahedra tilt angles range from 17–20°. There are a spread of Ba–As bond distances ranging from 3.40–3.46 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four equivalent As3- atoms to form SiAs4 tetrahedra that share corners with twelve equivalent BaAs6 octahedra and faces with four equivalent BaAs6 octahedra. The corner-sharing octahedral tilt angles are 52°. All Si–As bond lengths are 2.43 Å. In the second Si4+ site, Si4+ is bonded to four equivalent As3- atomsmore »« less

Authors:: The Materials Project

Publication Date:: Fri May 29 00:00:00 EDT 2020

Other Number(s):: mp-14001

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; Ba4SiAs4; As-Ba-Si

OSTI Identifier:: 1189873

DOI:: https://doi.org/10.17188/1189873

Citation Formats


                    The Materials Project. Materials Data on Ba4SiAs4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1189873.

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                    The Materials Project. Materials Data on Ba4SiAs4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1189873

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                    The Materials Project. 2020.  
"Materials Data on Ba4SiAs4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1189873.  https://www.osti.gov/servlets/purl/1189873. Pub date:Fri May 29 00:00:00 EDT 2020

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@article{osti_1189873,

  title        = {Materials Data on Ba4SiAs4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ba4SiAs4 crystallizes in the cubic P-43n space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to six As3- atoms to form BaAs6 octahedra that share corners with six equivalent BaAs6 octahedra, corners with three equivalent SiAs4 tetrahedra, edges with twelve BaAs6 octahedra, and a faceface with one SiAs4 tetrahedra. The corner-sharing octahedra tilt angles range from 17–19°. All Ba–As bond lengths are 3.44 Å. In the second Ba2+ site, Ba2+ is bonded to six As3- atoms to form BaAs6 octahedra that share corners with six BaAs6 octahedra, corners with three SiAs4 tetrahedra, edges with twelve BaAs6 octahedra, and a faceface with one SiAs4 tetrahedra. The corner-sharing octahedra tilt angles range from 17–20°. There are a spread of Ba–As bond distances ranging from 3.40–3.46 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four equivalent As3- atoms to form SiAs4 tetrahedra that share corners with twelve equivalent BaAs6 octahedra and faces with four equivalent BaAs6 octahedra. The corner-sharing octahedral tilt angles are 52°. All Si–As bond lengths are 2.43 Å. In the second Si4+ site, Si4+ is bonded to four equivalent As3- atoms to form SiAs4 tetrahedra that share corners with twelve BaAs6 octahedra and faces with four equivalent BaAs6 octahedra. The corner-sharing octahedra tilt angles range from 48–52°. All Si–As bond lengths are 2.44 Å. There are two inequivalent As3- sites. In the first As3- site, As3- is bonded in a 7-coordinate geometry to six Ba2+ and one Si4+ atom. In the second As3- site, As3- is bonded in a 7-coordinate geometry to six Ba2+ and one Si4+ atom.},

  doi          = {10.17188/1189873},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Fri May 29 00:00:00 EDT 2020},

  month        = {Fri May 29 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1189873

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