Materials Data on Rb2W3SeO12 by Materials Project

doi:10.17188/1734133

Title: Materials Data on Rb2W3SeO12 by Materials Project

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Abstract

Rb2W3SeO12 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 3-coordinate geometry to three equivalent O2- atoms. All Rb–O bond lengths are 3.03 Å. In the second Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.96 Å) and three longer (3.11 Å) Rb–O bond lengths. W6+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 32–46°. There are a spread of W–O bond distances ranging from 1.77–2.19 Å. Se4+ is bonded in a trigonal non-coplanar geometry to three equivalent O2- atoms. All Se–O bond lengths are 1.75 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Rb1+, one W6+, and one Se4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+ and two equivalent W6+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+ and one W6+ atom. In the fourth O2- site, O2- is bonded inmore »« less

Authors:: The Materials Project

Publication Date:: Thu Apr 30 00:00:00 EDT 2020

Other Number(s):: mp-1209461

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; Rb2W3SeO12; O-Rb-Se-W

OSTI Identifier:: 1734133

DOI:: https://doi.org/10.17188/1734133

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                    The Materials Project. Materials Data on Rb2W3SeO12 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1734133.

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                    The Materials Project. Materials Data on Rb2W3SeO12 by Materials Project.  United States.  doi:https://doi.org/10.17188/1734133

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                    The Materials Project. 2020.  
"Materials Data on Rb2W3SeO12 by Materials Project".  United States.  doi:https://doi.org/10.17188/1734133.  https://www.osti.gov/servlets/purl/1734133. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1734133,

  title        = {Materials Data on Rb2W3SeO12 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Rb2W3SeO12 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 3-coordinate geometry to three equivalent O2- atoms. All Rb–O bond lengths are 3.03 Å. In the second Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.96 Å) and three longer (3.11 Å) Rb–O bond lengths. W6+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 32–46°. There are a spread of W–O bond distances ranging from 1.77–2.19 Å. Se4+ is bonded in a trigonal non-coplanar geometry to three equivalent O2- atoms. All Se–O bond lengths are 1.75 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Rb1+, one W6+, and one Se4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+ and two equivalent W6+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+ and one W6+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent W6+ atoms.},

  doi          = {10.17188/1734133},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Thu Apr 30 00:00:00 EDT 2020},

  month        = {Thu Apr 30 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1734133

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