Materials Data on Rb4CO4 by Materials Project

doi:10.17188/1267494

Title: Materials Data on Rb4CO4 by Materials Project

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Abstract

Rb4CO4 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are three inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded to five O2- atoms to form distorted RbO5 trigonal bipyramids that share corners with two equivalent RbO5 trigonal bipyramids, an edgeedge with one CO4 tetrahedra, and a faceface with one CO4 tetrahedra. There are a spread of Rb–O bond distances ranging from 2.67–2.96 Å. In the second Rb1+ site, Rb1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Rb–O bond distances ranging from 2.73–3.24 Å. In the third Rb1+ site, Rb1+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Rb–O bond distances ranging from 2.66–3.12 Å. C4+ is bonded to four O2- atoms to form CO4 tetrahedra that share an edgeedge with one RbO5 trigonal bipyramid and a faceface with one RbO5 trigonal bipyramid. There is three shorter (1.44 Å) and one longer (1.45 Å) C–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to four Rb1+ and one C4+ atom. In the second O2- site, O2-more »« less

Authors:: The Materials Project

Publication Date:: Sat Jul 18 00:00:00 EDT 2020

Other Number(s):: mp-551437

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; Rb4CO4; C-O-Rb

OSTI Identifier:: 1267494

DOI:: https://doi.org/10.17188/1267494

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                    The Materials Project. Materials Data on Rb4CO4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1267494.

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                    The Materials Project. Materials Data on Rb4CO4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1267494

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                    The Materials Project. 2020.  
"Materials Data on Rb4CO4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1267494.  https://www.osti.gov/servlets/purl/1267494. Pub date:Sat Jul 18 00:00:00 EDT 2020

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@article{osti_1267494,

  title        = {Materials Data on Rb4CO4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Rb4CO4 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are three inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded to five O2- atoms to form distorted RbO5 trigonal bipyramids that share corners with two equivalent RbO5 trigonal bipyramids, an edgeedge with one CO4 tetrahedra, and a faceface with one CO4 tetrahedra. There are a spread of Rb–O bond distances ranging from 2.67–2.96 Å. In the second Rb1+ site, Rb1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Rb–O bond distances ranging from 2.73–3.24 Å. In the third Rb1+ site, Rb1+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Rb–O bond distances ranging from 2.66–3.12 Å. C4+ is bonded to four O2- atoms to form CO4 tetrahedra that share an edgeedge with one RbO5 trigonal bipyramid and a faceface with one RbO5 trigonal bipyramid. There is three shorter (1.44 Å) and one longer (1.45 Å) C–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to four Rb1+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to four Rb1+ and one C4+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to five Rb1+ and one C4+ atom.},

  doi          = {10.17188/1267494},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sat Jul 18 00:00:00 EDT 2020},

  month        = {Sat Jul 18 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1267494

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Materials Data on Rb4CO4 by Materials Project

Dataset The Materials Project

Rb4CO4 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. All Rb–O bond lengths are 2.97 Å. In the second Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Rb–O bond distances ranging from 3.15–3.32 Å. C4+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.42 Å) and two longer (1.47 Å) C–O bond length. There are two inequivalent O2-more »« less
Materials Data on Rb4CO4 by Materials Project

Dataset The Materials Project

Rb4CO4 crystallizes in the tetragonal I-42m space group. The structure is three-dimensional. Rb1+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. There are a spread of Rb–O bond distances ranging from 2.69–2.91 Å. C4+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All C–O bond lengths are 1.45 Å. O2- is bonded in a distorted single-bond geometry to four equivalent Rb1+ and one C4+ atom.
Materials Data on Rb4CO4 by Materials Project

Dataset The Materials Project

Rb4CO4 crystallizes in the monoclinic Cm space group. The structure is two-dimensional and consists of one Rb4CO4 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 5-coordinate geometry to four O2- atoms. There are a spread of Rb–O bond distances ranging from 2.69–2.93 Å. In the second Rb1+ site, Rb1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are one shorter (2.66 Å) and two longer (2.72 Å) Rb–O bond lengths. C4+ is bonded in a tetrahedral geometry to four O2- atoms.more »« less
Materials Data on Rb4CO4 by Materials Project

Dataset The Materials Project

Rb4CO4 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Rb–O bond distances ranging from 2.62–3.34 Å. In the second Rb1+ site, Rb1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Rb–O bond distances ranging from 2.69–3.06 Å. C4+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.43 Å) and two longer (1.46 Å) C–O bond length. Theremore »« less
Materials Data on Rb4CO4 by Materials Project

Dataset The Materials Project

Rb4CO4 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. There are three shorter (2.67 Å) and three longer (3.53 Å) Rb–O bond lengths. In the second Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Rb–O bond distances ranging from 2.66–3.59 Å. C4+ is bonded in a tetrahedral geometry to four O2- atoms. All C–O bond lengths are 1.45 Å. There are two inequivalent O2-more »« less

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