Materials Data on Rb2Mo(SO)2 by Materials Project

doi:10.17188/1742101

Title: Materials Data on Rb2Mo(SO)2 by Materials Project

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Abstract

Rb2Mo(SO)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to six S2- and two O2- atoms. There are a spread of Rb–S bond distances ranging from 3.42–3.86 Å. There are one shorter (2.95 Å) and one longer (3.08 Å) Rb–O bond lengths. In the second Rb1+ site, Rb1+ is bonded in a 1-coordinate geometry to five S2- and four O2- atoms. There are a spread of Rb–S bond distances ranging from 3.38–3.97 Å. There are a spread of Rb–O bond distances ranging from 2.94–3.36 Å. Mo6+ is bonded in a tetrahedral geometry to two S2- and two O2- atoms. There are one shorter (2.24 Å) and one longer (2.25 Å) Mo–S bond lengths. There is one shorter (1.77 Å) and one longer (1.78 Å) Mo–O bond length. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to five Rb1+ and one Mo6+ atom to form a mixture of distorted corner and edge-sharing SRb5Mo octahedra. The corner-sharing octahedra tilt angles range from 10–40°. In the second S2- site, S2- is bonded in a 1-coordinate geometrymore »« less

Authors:: The Materials Project

Publication Date:: Sat May 02 00:00:00 EDT 2020

Other Number(s):: mp-1193349

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; Rb2Mo(SO)2; Mo-O-Rb-S

OSTI Identifier:: 1742101

DOI:: https://doi.org/10.17188/1742101

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                    The Materials Project. Materials Data on Rb2Mo(SO)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1742101.

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                    The Materials Project. Materials Data on Rb2Mo(SO)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1742101

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                    The Materials Project. 2020.  
"Materials Data on Rb2Mo(SO)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1742101.  https://www.osti.gov/servlets/purl/1742101. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1742101,

  title        = {Materials Data on Rb2Mo(SO)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Rb2Mo(SO)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to six S2- and two O2- atoms. There are a spread of Rb–S bond distances ranging from 3.42–3.86 Å. There are one shorter (2.95 Å) and one longer (3.08 Å) Rb–O bond lengths. In the second Rb1+ site, Rb1+ is bonded in a 1-coordinate geometry to five S2- and four O2- atoms. There are a spread of Rb–S bond distances ranging from 3.38–3.97 Å. There are a spread of Rb–O bond distances ranging from 2.94–3.36 Å. Mo6+ is bonded in a tetrahedral geometry to two S2- and two O2- atoms. There are one shorter (2.24 Å) and one longer (2.25 Å) Mo–S bond lengths. There is one shorter (1.77 Å) and one longer (1.78 Å) Mo–O bond length. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to five Rb1+ and one Mo6+ atom to form a mixture of distorted corner and edge-sharing SRb5Mo octahedra. The corner-sharing octahedra tilt angles range from 10–40°. In the second S2- site, S2- is bonded in a 1-coordinate geometry to six Rb1+ and one Mo6+ atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Rb1+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Rb1+ and one Mo6+ atom.},

  doi          = {10.17188/1742101},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sat May 02 00:00:00 EDT 2020},

  month        = {Sat May 02 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1742101

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