Materials Data on Ba(AuF6)2 by Materials Project

doi:10.17188/1270198

Title: Materials Data on Ba(AuF6)2 by Materials Project

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Abstract

BaBa3(AuF6)8 crystallizes in the cubic P-43m space group. The structure is three-dimensional and consists of one barium molecule and one Ba3(AuF6)8 framework. In the Ba3(AuF6)8 framework, Ba2+ is bonded to eight F1- atoms to form distorted BaF8 hexagonal bipyramids that share corners with eight AuF6 octahedra. The corner-sharing octahedra tilt angles range from 28–30°. There are four shorter (2.76 Å) and four longer (2.77 Å) Ba–F bond lengths. There are two inequivalent Au5+ sites. In the first Au5+ site, Au5+ is bonded to six F1- atoms to form AuF6 octahedra that share corners with three equivalent BaF8 hexagonal bipyramids. There is three shorter (1.92 Å) and three longer (1.98 Å) Au–F bond length. In the second Au5+ site, Au5+ is bonded to six F1- atoms to form AuF6 octahedra that share corners with three equivalent BaF8 hexagonal bipyramids. There is three shorter (1.92 Å) and three longer (1.98 Å) Au–F bond length. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and one Au5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Au5+ atom. In the third F1-more »« less

Authors:: The Materials Project

Publication Date:: 2020-04-29

Other Number(s):: mp-558168

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(AuF6)2; Au-Ba-F

OSTI Identifier:: 1270198

DOI:: https://doi.org/10.17188/1270198

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                    The Materials Project. Materials Data on Ba(AuF6)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1270198.

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                    The Materials Project. Materials Data on Ba(AuF6)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1270198

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                    The Materials Project. 2020.  
"Materials Data on Ba(AuF6)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1270198.  https://www.osti.gov/servlets/purl/1270198. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1270198,

  title        = {Materials Data on Ba(AuF6)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {BaBa3(AuF6)8 crystallizes in the cubic P-43m space group. The structure is three-dimensional and consists of one barium molecule and one Ba3(AuF6)8 framework. In the Ba3(AuF6)8 framework, Ba2+ is bonded to eight F1- atoms to form distorted BaF8 hexagonal bipyramids that share corners with eight AuF6 octahedra. The corner-sharing octahedra tilt angles range from 28–30°. There are four shorter (2.76 Å) and four longer (2.77 Å) Ba–F bond lengths. There are two inequivalent Au5+ sites. In the first Au5+ site, Au5+ is bonded to six F1- atoms to form AuF6 octahedra that share corners with three equivalent BaF8 hexagonal bipyramids. There is three shorter (1.92 Å) and three longer (1.98 Å) Au–F bond length. In the second Au5+ site, Au5+ is bonded to six F1- atoms to form AuF6 octahedra that share corners with three equivalent BaF8 hexagonal bipyramids. There is three shorter (1.92 Å) and three longer (1.98 Å) Au–F bond length. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and one Au5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Au5+ atom. In the third F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and one Au5+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Au5+ atom.},

  doi          = {10.17188/1270198},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1270198

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