Materials Data on Rb2Ba6Sb5HO by Materials Project

doi:10.17188/1662792

Title: Materials Data on Rb2Ba6Sb5HO by Materials Project

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Abstract

Rb2Ba6Sb5HO crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. Rb1+ is bonded in a 8-coordinate geometry to six equivalent Sb+2.60- and two equivalent H1+ atoms. There are four shorter (3.91 Å) and two longer (4.00 Å) Rb–Sb bond lengths. Both Rb–H bond lengths are 3.32 Å. There are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a single-bond geometry to five Sb+2.60- and one O2- atom. There are a spread of Ba–Sb bond distances ranging from 3.59–3.86 Å. The Ba–O bond length is 2.56 Å. In the second Ba2+ site, Ba2+ is bonded to four equivalent Sb+2.60- and one H1+ atom to form distorted corner-sharing BaSb4H square pyramids. All Ba–Sb bond lengths are 3.58 Å. The Ba–H bond length is 2.66 Å. There are two inequivalent Sb+2.60- sites. In the first Sb+2.60- site, Sb+2.60- is bonded in a 9-coordinate geometry to three equivalent Rb1+, five Ba2+, and one Sb+2.60- atom. The Sb–Sb bond length is 2.94 Å. In the second Sb+2.60- site, Sb+2.60- is bonded in a 8-coordinate geometry to eight equivalent Ba2+ atoms. H1+ is bonded in a linear geometry to four equivalent Rb1+ and two equivalent Ba2+ atoms. O2- ismore »« less

Authors:: The Materials Project

Publication Date:: 2020-04-30

Other Number(s):: mp-1192750

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; Rb2Ba6Sb5HO; Ba-H-O-Rb-Sb

OSTI Identifier:: 1662792

DOI:: https://doi.org/10.17188/1662792

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                    The Materials Project. Materials Data on Rb2Ba6Sb5HO by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1662792.

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                    The Materials Project. Materials Data on Rb2Ba6Sb5HO by Materials Project.  United States.  doi:https://doi.org/10.17188/1662792

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                    The Materials Project. 2020.  
"Materials Data on Rb2Ba6Sb5HO by Materials Project".  United States.  doi:https://doi.org/10.17188/1662792.  https://www.osti.gov/servlets/purl/1662792. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1662792,

  title        = {Materials Data on Rb2Ba6Sb5HO by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Rb2Ba6Sb5HO crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. Rb1+ is bonded in a 8-coordinate geometry to six equivalent Sb+2.60- and two equivalent H1+ atoms. There are four shorter (3.91 Å) and two longer (4.00 Å) Rb–Sb bond lengths. Both Rb–H bond lengths are 3.32 Å. There are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a single-bond geometry to five Sb+2.60- and one O2- atom. There are a spread of Ba–Sb bond distances ranging from 3.59–3.86 Å. The Ba–O bond length is 2.56 Å. In the second Ba2+ site, Ba2+ is bonded to four equivalent Sb+2.60- and one H1+ atom to form distorted corner-sharing BaSb4H square pyramids. All Ba–Sb bond lengths are 3.58 Å. The Ba–H bond length is 2.66 Å. There are two inequivalent Sb+2.60- sites. In the first Sb+2.60- site, Sb+2.60- is bonded in a 9-coordinate geometry to three equivalent Rb1+, five Ba2+, and one Sb+2.60- atom. The Sb–Sb bond length is 2.94 Å. In the second Sb+2.60- site, Sb+2.60- is bonded in a 8-coordinate geometry to eight equivalent Ba2+ atoms. H1+ is bonded in a linear geometry to four equivalent Rb1+ and two equivalent Ba2+ atoms. O2- is bonded in a tetrahedral geometry to four equivalent Ba2+ atoms.},

  doi          = {10.17188/1662792},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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