Materials Data on KMgH9(CO5)2 by Materials Project

doi:10.17188/1199796

Title: Materials Data on KMgH9(CO5)2 by Materials Project

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Abstract

KMgH9(CO5)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to four H1+ and ten O2- atoms. There are two shorter (2.91 Å) and two longer (2.94 Å) K–H bond lengths. There are a spread of K–O bond distances ranging from 2.89–3.36 Å. Mg2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Mg–O bond distances ranging from 2.09–2.11 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.28–1.33 Å. There are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two equivalent O2- atoms. Both H–O bond lengths are 1.22 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. In the third 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 fourth H1+ site, H1+ is bonded in a single-bond geometry to one K1+ and one O2- atom. The H–O bond length is 1.00more »« less

Publication Date:: Tue Jul 14 04:00:00 UTC 2020

Other Number(s):: mp-23905

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-H-K-Mg-O; KMgH9(CO5)2; crystal structure

OSTI Identifier:: 1199796

DOI:: https://doi.org/10.17188/1199796

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                    Materials Data on KMgH9(CO5)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1199796.

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                    Materials Data on KMgH9(CO5)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1199796

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                    2020.  
"Materials Data on KMgH9(CO5)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1199796.  https://www.osti.gov/servlets/purl/1199796. Pub date:Tue Jul 14 04:00:00 UTC 2020

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@article{osti_1199796,

  title        = {Materials Data on KMgH9(CO5)2 by Materials Project},

  
  abstractNote = {KMgH9(CO5)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to four H1+ and ten O2- atoms. There are two shorter (2.91 Å) and two longer (2.94 Å) K–H bond lengths. There are a spread of K–O bond distances ranging from 2.89–3.36 Å. Mg2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Mg–O bond distances ranging from 2.09–2.11 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.28–1.33 Å. There are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two equivalent O2- atoms. Both H–O bond lengths are 1.22 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. In the third 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 fourth H1+ site, H1+ is bonded in a single-bond geometry to one K1+ and one O2- atom. The H–O bond length is 1.00 Å. In the fifth H1+ site, H1+ is bonded in a distorted single-bond geometry to one K1+ and 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 distorted bent 120 degrees geometry to one K1+, one C4+, and one H1+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one C4+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one Mg2+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one K1+, one Mg2+, and two H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one K1+, one Mg2+, and two H1+ atoms.},

  doi          = {10.17188/1199796},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Tue Jul 14 04:00:00 UTC 2020},

  month        = {Tue Jul 14 04:00:00 UTC 2020}

}

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DOI: https://doi.org/10.17188/1199796

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