Materials Data on CaH16(IO4)2 by Materials Project

doi:10.17188/1654071

Title: Materials Data on CaH16(IO4)2 by Materials Project

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Abstract

Ca(H2O)7H2O(I)2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of four hydriodic acid molecules, two water molecules, and one Ca(H2O)7 cluster. In the Ca(H2O)7 cluster, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.40–2.63 Å. There are fourteen 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 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 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 O2- atom. The H–O bond length is 0.99 Å. In the fifth 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 sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the seventhmore »« less

Publication Date:: Fri Jan 11 23:00:00 EST 2019

Other Number(s):: mp-1194535

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; Ca-H-I-O; CaH16(IO4)2; crystal structure

OSTI Identifier:: 1654071

DOI:: https://doi.org/10.17188/1654071

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                    Materials Data on CaH16(IO4)2 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1654071.

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                    Materials Data on CaH16(IO4)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1654071

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                    2019.  
"Materials Data on CaH16(IO4)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1654071.  https://www.osti.gov/servlets/purl/1654071. Pub date:Fri Jan 11 23:00:00 EST 2019

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@article{osti_1654071,

  title        = {Materials Data on CaH16(IO4)2 by Materials Project},

  
  abstractNote = {Ca(H2O)7H2O(I)2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of four hydriodic acid molecules, two water molecules, and one Ca(H2O)7 cluster. In the Ca(H2O)7 cluster, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.40–2.63 Å. There are fourteen 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 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 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 O2- atom. The H–O bond length is 0.99 Å. In the fifth 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 sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the eighth 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 ninth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the tenth 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 eleventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fourteenth 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 seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Ca2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Ca2+ and two H1+ atoms. In the third O2- site, O2- is bonded in a water-like geometry to two equivalent Ca2+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Ca2+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a water-like geometry to one Ca2+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to one Ca2+ and two H1+ atoms. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to one Ca2+ and two H1+ atoms.},

  doi          = {10.17188/1654071},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Fri Jan 11 23:00:00 EST 2019},

  month        = {Fri Jan 11 23:00:00 EST 2019}

}

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DOI: https://doi.org/10.17188/1654071

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