Materials Data on Ba4Sm4Zn3PtO15 by Materials Project

doi:10.17188/1314193

Title: Materials Data on Ba4Sm4Zn3PtO15 by Materials Project

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Abstract

Ba4Sm4PtZn3O15 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.76–3.36 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share faces with two equivalent PtO6 octahedra and faces with three equivalent ZnO4 tetrahedra. There are a spread of Ba–O bond distances ranging from 2.77–3.25 Å. There are two inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded to six equivalent O2- atoms to form distorted SmO6 octahedra that share corners with six equivalent ZnO4 tetrahedra and faces with two equivalent SmO6 octahedra. There are three shorter (2.30 Å) and three longer (2.50 Å) Sm–O bond lengths. In the second Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.31–2.63 Å. Pt4+ is bonded to six O2- atoms to form PtO6 octahedra that share corners with three equivalent ZnO4 tetrahedra and faces with two equivalent BaO12 cuboctahedra. There are threemore »« less

Authors:: The Materials Project

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

Other Number(s):: mp-9737

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; Ba4Sm4Zn3PtO15; Ba-O-Pt-Sm-Zn

OSTI Identifier:: 1314193

DOI:: https://doi.org/10.17188/1314193

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                    The Materials Project. Materials Data on Ba4Sm4Zn3PtO15 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1314193.

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                    The Materials Project. Materials Data on Ba4Sm4Zn3PtO15 by Materials Project.  United States.  doi:https://doi.org/10.17188/1314193

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                    The Materials Project. 2020.  
"Materials Data on Ba4Sm4Zn3PtO15 by Materials Project".  United States.  doi:https://doi.org/10.17188/1314193.  https://www.osti.gov/servlets/purl/1314193. Pub date:Wed Jul 15 00:00:00 EDT 2020

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@article{osti_1314193,

  title        = {Materials Data on Ba4Sm4Zn3PtO15 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ba4Sm4PtZn3O15 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.76–3.36 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share faces with two equivalent PtO6 octahedra and faces with three equivalent ZnO4 tetrahedra. There are a spread of Ba–O bond distances ranging from 2.77–3.25 Å. There are two inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded to six equivalent O2- atoms to form distorted SmO6 octahedra that share corners with six equivalent ZnO4 tetrahedra and faces with two equivalent SmO6 octahedra. There are three shorter (2.30 Å) and three longer (2.50 Å) Sm–O bond lengths. In the second Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.31–2.63 Å. Pt4+ is bonded to six O2- atoms to form PtO6 octahedra that share corners with three equivalent ZnO4 tetrahedra and faces with two equivalent BaO12 cuboctahedra. There are three shorter (2.04 Å) and three longer (2.06 Å) Pt–O bond lengths. Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share a cornercorner with one PtO6 octahedra, corners with two equivalent SmO6 octahedra, and a faceface with one BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 3–69°. There are three shorter (1.95 Å) and one longer (2.07 Å) Zn–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two Ba2+, two equivalent Sm3+, one Pt4+, and one Zn2+ atom to form a mixture of distorted face and corner-sharing OBa2Sm2ZnPt octahedra. The corner-sharing octahedra tilt angles range from 3–63°. In the second O2- site, O2- is bonded to three Ba2+, two equivalent Sm3+, and one Pt4+ atom to form a mixture of distorted face and corner-sharing OBa3Sm2Pt octahedra. The corner-sharing octahedra tilt angles range from 3–63°. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent Ba2+, two equivalent Sm3+, and one Zn2+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to three Ba2+, two equivalent Sm3+, and one Zn2+ atom.},

  doi          = {10.17188/1314193},

  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/10.17188/1314193

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