Materials Data on RbMg30CO32 by Materials Project

doi:10.17188/1751657

Title: Materials Data on RbMg30CO32 by Materials Project

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Abstract

RbMg30CO32 is Caswellsilverite-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Rb1+ is bonded to six O2- atoms to form RbO6 octahedra that share corners with four equivalent MgO6 octahedra and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.41 Å) and two longer (2.61 Å) Rb–O bond lengths. There are eight inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent RbO6 octahedra, corners with four MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mg–O bond distances ranging from 1.93–2.22 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mg–O bond distances ranging from 2.06–2.18 Å. In the third Mg2+ site, Mg2+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Mg–O bond lengths are 2.12 Å. Inmore »« less

Authors:: The Materials Project

Publication Date:: 2020-04-29

Other Number(s):: mp-1039667

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; RbMg30CO32; C-Mg-O-Rb

OSTI Identifier:: 1751657

DOI:: https://doi.org/10.17188/1751657

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                    The Materials Project. Materials Data on RbMg30CO32 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1751657.

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                    The Materials Project. Materials Data on RbMg30CO32 by Materials Project.  United States.  doi:https://doi.org/10.17188/1751657

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                    The Materials Project. 2020.  
"Materials Data on RbMg30CO32 by Materials Project".  United States.  doi:https://doi.org/10.17188/1751657.  https://www.osti.gov/servlets/purl/1751657. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1751657,

  title        = {Materials Data on RbMg30CO32 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {RbMg30CO32 is Caswellsilverite-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Rb1+ is bonded to six O2- atoms to form RbO6 octahedra that share corners with four equivalent MgO6 octahedra and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.41 Å) and two longer (2.61 Å) Rb–O bond lengths. There are eight inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent RbO6 octahedra, corners with four MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mg–O bond distances ranging from 1.93–2.22 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mg–O bond distances ranging from 2.06–2.18 Å. In the third Mg2+ site, Mg2+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Mg–O bond lengths are 2.12 Å. In the fourth Mg2+ site, Mg2+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.09 Å) and four longer (2.16 Å) Mg–O bond lengths. In the fifth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one RbO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–23°. There are a spread of Mg–O bond distances ranging from 2.07–2.31 Å. In the sixth Mg2+ site, Mg2+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Mg–O bond distances ranging from 2.10–2.19 Å. In the seventh Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one RbO6 octahedra, and edges with eleven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 1–11°. There are a spread of Mg–O bond distances ranging from 2.11–2.21 Å. In the eighth Mg2+ site, Mg2+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedra tilt angles range from 2–5°. There are a spread of Mg–O bond distances ranging from 2.11–2.19 Å. C3+ is bonded in a distorted linear geometry to six O2- atoms. There is two shorter (1.61 Å) and four longer (2.24 Å) C–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to one Rb1+ and five Mg2+ atoms to form a mixture of edge and corner-sharing ORbMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the second O2- site, O2- is bonded to five Mg2+ and one C3+ atom to form distorted OMg5C octahedra that share corners with six ORbMg5 octahedra and edges with ten OMg5C octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the third O2- site, O2- is bonded to six Mg2+ atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the fourth O2- site, O2- is bonded to six Mg2+ atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the fifth O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with six equivalent OMg6 octahedra and edges with eleven ORbMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to one Rb1+, four equivalent Mg2+, and one C3+ atom. In the seventh O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with four OMg6 octahedra and edges with twelve ORbMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the eighth O2- site, O2- is bonded to six Mg2+ atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°.},

  doi          = {10.17188/1751657},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1751657

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