Materials Data on Ba4GeP4 by Materials Project

doi:10.17188/1190561

Title: Materials Data on Ba4GeP4 by Materials Project

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Abstract

Ba4GeP4 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 P3- atoms to form distorted BaP6 octahedra that share corners with six BaP6 octahedra, corners with three GeP4 tetrahedra, edges with twelve BaP6 octahedra, and a faceface with one GeP4 tetrahedra. The corner-sharing octahedra tilt angles range from 16–20°. There are a spread of Ba–P bond distances ranging from 3.31–3.41 Å. In the second Ba2+ site, Ba2+ is bonded to six P3- atoms to form distorted BaP6 octahedra that share corners with six equivalent BaP6 octahedra, corners with three equivalent GeP4 tetrahedra, edges with twelve BaP6 octahedra, and a faceface with one GeP4 tetrahedra. The corner-sharing octahedra tilt angles range from 17–18°. There are three shorter (3.35 Å) and three longer (3.39 Å) Ba–P bond lengths. There are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four equivalent P3- atoms to form GeP4 tetrahedra that share corners with twelve BaP6 octahedra and faces with four equivalent BaP6 octahedra. The corner-sharing octahedra tilt angles range from 47–52°. All Ge–P bond lengths are 2.41 Å. In the second Ge4+more »« less

Authors:: The Materials Project

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

Other Number(s):: mp-14215

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; Ba4GeP4; Ba-Ge-P

OSTI Identifier:: 1190561

DOI:: https://doi.org/10.17188/1190561

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                    The Materials Project. Materials Data on Ba4GeP4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1190561.

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                    The Materials Project. Materials Data on Ba4GeP4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1190561

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                    The Materials Project. 2020.  
"Materials Data on Ba4GeP4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1190561.  https://www.osti.gov/servlets/purl/1190561. Pub date:Fri May 29 00:00:00 EDT 2020

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@article{osti_1190561,

  title        = {Materials Data on Ba4GeP4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ba4GeP4 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 P3- atoms to form distorted BaP6 octahedra that share corners with six BaP6 octahedra, corners with three GeP4 tetrahedra, edges with twelve BaP6 octahedra, and a faceface with one GeP4 tetrahedra. The corner-sharing octahedra tilt angles range from 16–20°. There are a spread of Ba–P bond distances ranging from 3.31–3.41 Å. In the second Ba2+ site, Ba2+ is bonded to six P3- atoms to form distorted BaP6 octahedra that share corners with six equivalent BaP6 octahedra, corners with three equivalent GeP4 tetrahedra, edges with twelve BaP6 octahedra, and a faceface with one GeP4 tetrahedra. The corner-sharing octahedra tilt angles range from 17–18°. There are three shorter (3.35 Å) and three longer (3.39 Å) Ba–P bond lengths. There are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four equivalent P3- atoms to form GeP4 tetrahedra that share corners with twelve BaP6 octahedra and faces with four equivalent BaP6 octahedra. The corner-sharing octahedra tilt angles range from 47–52°. All Ge–P bond lengths are 2.41 Å. In the second Ge4+ site, Ge4+ is bonded to four equivalent P3- atoms to form GeP4 tetrahedra that share corners with twelve equivalent BaP6 octahedra and faces with four equivalent BaP6 octahedra. The corner-sharing octahedral tilt angles are 52°. All Ge–P bond lengths are 2.39 Å. There are two inequivalent P3- sites. In the first P3- site, P3- is bonded in a 7-coordinate geometry to six Ba2+ and one Ge4+ atom. In the second P3- site, P3- is bonded to six Ba2+ and one Ge4+ atom to form a mixture of distorted edge, corner, and face-sharing PBa6Ge pentagonal bipyramids.},

  doi          = {10.17188/1190561},

  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/10.17188/1190561

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