Materials Data on YH12(ClO2)3 by Materials Project

doi:10.17188/1199831

Title: Materials Data on YH12(ClO2)3 by Materials Project

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Abstract

(YH12(O3Cl)2)2Cl2 is beta-prime cadmium gold structured and crystallizes in the monoclinic P2/c space group. The structure is zero-dimensional and consists of two hydrochloric acid molecules and two YH12(O3Cl)2 clusters. In each YH12(O3Cl)2 cluster, Y3+ is bonded in a 8-coordinate geometry to six O2- and two equivalent Cl1- atoms. There are two shorter (2.37 Å) and four longer (2.39 Å) Y–O bond lengths. Both Y–Cl bond lengths are 2.81 Å. There are six 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 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 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 amore »« less

Publication Date:: Sat May 02 04:00:00 UTC 2020

Other Number(s):: mp-23958

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; Cl-H-O-Y; YH12(ClO2)3; crystal structure

OSTI Identifier:: 1199831

DOI:: https://doi.org/10.17188/1199831

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                    Materials Data on YH12(ClO2)3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1199831.

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                    Materials Data on YH12(ClO2)3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1199831

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                    2020.  
"Materials Data on YH12(ClO2)3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1199831.  https://www.osti.gov/servlets/purl/1199831. Pub date:Sat May 02 04:00:00 UTC 2020

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@article{osti_1199831,

  title        = {Materials Data on YH12(ClO2)3 by Materials Project},

  
  abstractNote = {(YH12(O3Cl)2)2Cl2 is beta-prime cadmium gold structured and crystallizes in the monoclinic P2/c space group. The structure is zero-dimensional and consists of two hydrochloric acid molecules and two YH12(O3Cl)2 clusters. In each YH12(O3Cl)2 cluster, Y3+ is bonded in a 8-coordinate geometry to six O2- and two equivalent Cl1- atoms. There are two shorter (2.37 Å) and four longer (2.39 Å) Y–O bond lengths. Both Y–Cl bond lengths are 2.81 Å. There are six 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 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 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 0.99 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Y3+ and two H1+ atoms. In the second O2- site, O2- is bonded in a water-like geometry to one Y3+ and two H1+ atoms. In the third O2- site, O2- is bonded in a water-like geometry to one Y3+ and two H1+ atoms. Cl1- is bonded in a 1-coordinate geometry to one Y3+ atom.},

  doi          = {10.17188/1199831},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sat May 02 04:00:00 UTC 2020},

  month        = {Sat May 02 04:00:00 UTC 2020}

}

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DOI: https://doi.org/10.17188/1199831

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