Materials Data on Rb2MgH12(SeO7)2 by Materials Project

doi:10.17188/1306743

Title: Materials Data on Rb2MgH12(SeO7)2 by Materials Project

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Abstract

Rb2MgH12(SeO7)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Rb1+ is bonded in a 9-coordinate geometry to one H1+ and eight O2- atoms. The Rb–H bond length is 3.11 Å. There are a spread of Rb–O bond distances ranging from 2.93–3.41 Å. Mg2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Mg–O bond distances ranging from 2.07–2.11 Å. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.68 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one Rb1+ and one O2- atom. The H–O bond length is 1.00 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. Inmore »« less

Authors:: The Materials Project

Publication Date:: Wed Jul 15 00:00:00 EDT 2020

Other Number(s):: mp-780006

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; Rb2MgH12(SeO7)2; H-Mg-O-Rb-Se

OSTI Identifier:: 1306743

DOI:: https://doi.org/10.17188/1306743

Citation Formats


                    The Materials Project. Materials Data on Rb2MgH12(SeO7)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1306743.

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                    The Materials Project. Materials Data on Rb2MgH12(SeO7)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1306743

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                    The Materials Project. 2020.  
"Materials Data on Rb2MgH12(SeO7)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1306743.  https://www.osti.gov/servlets/purl/1306743. Pub date:Wed Jul 15 00:00:00 EDT 2020

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@article{osti_1306743,

  title        = {Materials Data on Rb2MgH12(SeO7)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Rb2MgH12(SeO7)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Rb1+ is bonded in a 9-coordinate geometry to one H1+ and eight O2- atoms. The Rb–H bond length is 3.11 Å. There are a spread of Rb–O bond distances ranging from 2.93–3.41 Å. Mg2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Mg–O bond distances ranging from 2.07–2.11 Å. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.68 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one Rb1+ and one O2- atom. The H–O bond length is 1.00 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. Se6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Se–O bond distances ranging from 1.67–1.69 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Mg2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Rb1+ and one Se6+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Rb1+, one Mg2+, and two H1+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Rb1+, one H1+, and one Se6+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+ and one Se6+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Rb1+, one Mg2+, and two H1+ atoms. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+ and one Se6+ atom.},

  doi          = {10.17188/1306743},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Jul 15 00:00:00 EDT 2020},

  month        = {Wed Jul 15 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1306743

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