Materials Data on Ba5Sb4 by Materials Project

doi:10.17188/1185109

Title: Materials Data on Ba5Sb4 by Materials Project

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Abstract

Ba5Sb4 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to six Sb+2.50- atoms to form a mixture of face and corner-sharing BaSb6 octahedra. The corner-sharing octahedral tilt angles are 57°. There are a spread of Ba–Sb bond distances ranging from 3.57–3.71 Å. In the second Ba2+ site, Ba2+ is bonded to six Sb+2.50- atoms to form a mixture of distorted edge, face, and corner-sharing BaSb6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 38–46°. There are a spread of Ba–Sb bond distances ranging from 3.52–3.89 Å. There are two inequivalent Sb+2.50- sites. In the first Sb+2.50- site, Sb+2.50- is bonded to seven Ba2+ atoms to form a mixture of distorted edge and corner-sharing SbBa7 pentagonal bipyramids. In the second Sb+2.50- site, Sb+2.50- is bonded in a 9-coordinate geometry to eight Ba2+ and one Sb+2.50- atom. The Sb–Sb bond length is 2.93 Å.

Authors:: The Materials Project

Publication Date:: 2020-07-23

Other Number(s):: mp-10089

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; Ba5Sb4; Ba-Sb

OSTI Identifier:: 1185109

DOI:: https://doi.org/10.17188/1185109

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                    The Materials Project. Materials Data on Ba5Sb4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1185109.

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                    The Materials Project. Materials Data on Ba5Sb4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1185109

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                    The Materials Project. 2020.  
"Materials Data on Ba5Sb4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1185109.  https://www.osti.gov/servlets/purl/1185109. Pub date:Thu Jul 23 00:00:00 EDT 2020

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@article{osti_1185109,

  title        = {Materials Data on Ba5Sb4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ba5Sb4 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to six Sb+2.50- atoms to form a mixture of face and corner-sharing BaSb6 octahedra. The corner-sharing octahedral tilt angles are 57°. There are a spread of Ba–Sb bond distances ranging from 3.57–3.71 Å. In the second Ba2+ site, Ba2+ is bonded to six Sb+2.50- atoms to form a mixture of distorted edge, face, and corner-sharing BaSb6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 38–46°. There are a spread of Ba–Sb bond distances ranging from 3.52–3.89 Å. There are two inequivalent Sb+2.50- sites. In the first Sb+2.50- site, Sb+2.50- is bonded to seven Ba2+ atoms to form a mixture of distorted edge and corner-sharing SbBa7 pentagonal bipyramids. In the second Sb+2.50- site, Sb+2.50- is bonded in a 9-coordinate geometry to eight Ba2+ and one Sb+2.50- atom. The Sb–Sb bond length is 2.93 Å.},

  doi          = {10.17188/1185109},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1185109

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