Materials Data on Cs2MgH8(CO5)2 by Materials Project

doi:10.17188/1287727

Title: Materials Data on Cs2MgH8(CO5)2 by Materials Project

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Abstract

Cs2MgH8(CO5)2 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Cs1+ is bonded in a 4-coordinate geometry to one H1+ and four O2- atoms. The Cs–H bond length is 3.12 Å. There are a spread of Cs–O bond distances ranging from 3.05–3.17 Å. Mg2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Mg–O bond distances ranging from 2.07–2.18 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.29–1.32 Å. There are four 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 1.00 Å. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to one Cs1+ and two O2- atoms. There is one shorter (1.02 Å) and one longer (1.63 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length ismore »« less

Publication Date:: Wed Apr 29 04:00:00 UTC 2020

Other Number(s):: mp-733936

DOE Contract Number:: AC02-05CH11231

Research Org.:: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Collaborations:: The Materials Project; MIT; UC Berkeley; Duke; U Louvain

Subject:: 36 MATERIALS SCIENCE; C-Cs-H-Mg-O; Cs2MgH8(CO5)2; crystal structure

OSTI Identifier:: 1287727

DOI:: https://doi.org/10.17188/1287727

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                    Materials Data on Cs2MgH8(CO5)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1287727.

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                    Materials Data on Cs2MgH8(CO5)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1287727

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                    2020.  
"Materials Data on Cs2MgH8(CO5)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1287727.  https://www.osti.gov/servlets/purl/1287727. Pub date:Wed Apr 29 04:00:00 UTC 2020

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@article{osti_1287727,

  title        = {Materials Data on Cs2MgH8(CO5)2 by Materials Project},

  
  abstractNote = {Cs2MgH8(CO5)2 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Cs1+ is bonded in a 4-coordinate geometry to one H1+ and four O2- atoms. The Cs–H bond length is 3.12 Å. There are a spread of Cs–O bond distances ranging from 3.05–3.17 Å. Mg2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Mg–O bond distances ranging from 2.07–2.18 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.29–1.32 Å. There are four 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 1.00 Å. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to one Cs1+ and two O2- atoms. There is one shorter (1.02 Å) and one longer (1.63 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one C4+ and one H1+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Cs1+ and one C4+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Mg2+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Cs1+, one Mg2+, and one C4+ atom. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one Mg2+ and two H1+ atoms.},

  doi          = {10.17188/1287727},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Apr 29 04:00:00 UTC 2020},

  month        = {Wed Apr 29 04:00:00 UTC 2020}

}

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DOI: https://doi.org/10.17188/1287727

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