Materials Data on Rb4H6C2O9 by Materials Project

doi:10.17188/1266377

Title: Materials Data on Rb4H6C2O9 by Materials Project

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Abstract

Rb4C2H6O9 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 11-coordinate geometry to three H1+ and eight O2- atoms. There are a spread of Rb–H bond distances ranging from 2.96–3.12 Å. There are a spread of Rb–O bond distances ranging from 2.96–3.46 Å. In the second Rb1+ site, Rb1+ is bonded in a 10-coordinate geometry to two equivalent H1+ and eight O2- atoms. Both Rb–H bond lengths are 2.97 Å. There are a spread of Rb–O bond distances ranging from 2.94–3.31 Å. In the third Rb1+ site, Rb1+ is bonded in a 10-coordinate geometry to two equivalent H1+ and eight O2- atoms. Both Rb–H bond lengths are 2.86 Å. There are a spread of Rb–O bond distances ranging from 2.96–3.12 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.29 Å) and two longer (1.31 Å) C–O bond length. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted single-bond geometry to two Rb1+ and two O2- atoms. There is one shorter (1.01 Å) and one longermore »« less

Authors:: The Materials Project

Publication Date:: 2020-05-01

Other Number(s):: mp-542063

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; Rb4H6C2O9; C-H-O-Rb

OSTI Identifier:: 1266377

DOI:: https://doi.org/10.17188/1266377

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                    The Materials Project. Materials Data on Rb4H6C2O9 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1266377.

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                    The Materials Project. Materials Data on Rb4H6C2O9 by Materials Project.  United States.  doi:https://doi.org/10.17188/1266377

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                    The Materials Project. 2020.  
"Materials Data on Rb4H6C2O9 by Materials Project".  United States.  doi:https://doi.org/10.17188/1266377.  https://www.osti.gov/servlets/purl/1266377. Pub date:Fri May 01 00:00:00 EDT 2020

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@article{osti_1266377,

  title        = {Materials Data on Rb4H6C2O9 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Rb4C2H6O9 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 11-coordinate geometry to three H1+ and eight O2- atoms. There are a spread of Rb–H bond distances ranging from 2.96–3.12 Å. There are a spread of Rb–O bond distances ranging from 2.96–3.46 Å. In the second Rb1+ site, Rb1+ is bonded in a 10-coordinate geometry to two equivalent H1+ and eight O2- atoms. Both Rb–H bond lengths are 2.97 Å. There are a spread of Rb–O bond distances ranging from 2.94–3.31 Å. In the third Rb1+ site, Rb1+ is bonded in a 10-coordinate geometry to two equivalent H1+ and eight O2- atoms. Both Rb–H bond lengths are 2.86 Å. There are a spread of Rb–O bond distances ranging from 2.96–3.12 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.29 Å) and two longer (1.31 Å) C–O bond length. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted single-bond geometry to two Rb1+ and two O2- atoms. There is one shorter (1.01 Å) and one longer (1.69 Å) H–O bond length. In the second 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 third H1+ site, H1+ is bonded in a distorted single-bond geometry to two equivalent Rb1+ and two O2- atoms. There is one shorter (1.00 Å) and one longer (1.67 Å) H–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to two equivalent Rb1+ and two equivalent H1+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to five Rb1+ and one C4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to four Rb1+ and one C4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Rb1+, one C4+, and two H1+ atoms. In the fifth O2- site, O2- is bonded in a water-like geometry to four Rb1+ and two H1+ atoms.},

  doi          = {10.17188/1266377},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1266377

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