Materials Data on Ba4GeAs4 by Materials Project

doi:10.17188/1189874

Title: Materials Data on Ba4GeAs4 by Materials Project

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Abstract

Ba4GeAs4 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 GeAs4 tetrahedra, edges with twelve BaAs6 octahedra, and a faceface with one GeAs4 tetrahedra. The corner-sharing octahedra tilt angles range from 15–16°. There are three shorter (3.43 Å) and three longer (3.47 Å) Ba–As bond lengths. 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 GeAs4 tetrahedra, edges with twelve BaAs6 octahedra, and a faceface with one GeAs4 tetrahedra. The corner-sharing octahedra tilt angles range from 15–18°. There are a spread of Ba–As bond distances ranging from 3.39–3.48 Å. There are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four equivalent As3- atoms to form GeAs4 tetrahedra that share corners with twelve equivalent BaAs6 octahedra and faces with four equivalent BaAs6 octahedra. The corner-sharing octahedral tilt angles are 53°. All Ge–As bond lengths are 2.51 Å. In the second Ge4+ site, Ge4+more »« less

Authors:: The Materials Project

Publication Date:: 2020-05-29

Other Number(s):: mp-14002

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; Ba4GeAs4; As-Ba-Ge

OSTI Identifier:: 1189874

DOI:: https://doi.org/10.17188/1189874

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                    The Materials Project. Materials Data on Ba4GeAs4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1189874.

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                    The Materials Project. Materials Data on Ba4GeAs4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1189874

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                    The Materials Project. 2020.  
"Materials Data on Ba4GeAs4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1189874.  https://www.osti.gov/servlets/purl/1189874. Pub date:Fri May 29 00:00:00 EDT 2020

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@article{osti_1189874,

  title        = {Materials Data on Ba4GeAs4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ba4GeAs4 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 GeAs4 tetrahedra, edges with twelve BaAs6 octahedra, and a faceface with one GeAs4 tetrahedra. The corner-sharing octahedra tilt angles range from 15–16°. There are three shorter (3.43 Å) and three longer (3.47 Å) Ba–As bond lengths. 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 GeAs4 tetrahedra, edges with twelve BaAs6 octahedra, and a faceface with one GeAs4 tetrahedra. The corner-sharing octahedra tilt angles range from 15–18°. There are a spread of Ba–As bond distances ranging from 3.39–3.48 Å. There are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four equivalent As3- atoms to form GeAs4 tetrahedra that share corners with twelve equivalent BaAs6 octahedra and faces with four equivalent BaAs6 octahedra. The corner-sharing octahedral tilt angles are 53°. All Ge–As bond lengths are 2.51 Å. In the second Ge4+ site, Ge4+ is bonded to four equivalent As3- atoms to form GeAs4 tetrahedra that share corners with twelve BaAs6 octahedra and faces with four equivalent BaAs6 octahedra. The corner-sharing octahedra tilt angles range from 49–52°. All Ge–As bond lengths are 2.52 Å. There are two inequivalent As3- sites. In the first As3- site, As3- is bonded to six Ba2+ and one Ge4+ atom to form a mixture of distorted edge, face, and corner-sharing AsBa6Ge pentagonal bipyramids. In the second As3- site, As3- is bonded to six Ba2+ and one Ge4+ atom to form a mixture of distorted edge, face, and corner-sharing AsBa6Ge pentagonal bipyramids.},

  doi          = {10.17188/1189874},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1189874

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