Materials Data on KH(IO3)2 by Materials Project

doi:10.17188/1296491

Title: Materials Data on KH(IO3)2 by Materials Project

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Abstract

KH(IO3)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.76–3.21 Å. There are two 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 linear geometry to two equivalent O2- atoms. Both H–O bond lengths are 1.22 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent K1+ and one I5+ atom. The O–I bond length is 1.82 Å. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent K1+, one H1+, and one I5+ atom. The O–I bond length is 1.89 Å. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one I5+ atom. The O–I bond length is 1.82 Å. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent K1+ and two I5+ atoms. There aremore »« less

Publication Date:: Sat May 02 00:00:00 EDT 2020

Other Number(s):: mp-766021

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; H-I-K-O; KH(IO3)2; crystal structure

OSTI Identifier:: 1296491

DOI:: https://doi.org/10.17188/1296491

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                    Materials Data on KH(IO3)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1296491.

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                    Materials Data on KH(IO3)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1296491

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                    2020.  
"Materials Data on KH(IO3)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1296491.  https://www.osti.gov/servlets/purl/1296491. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1296491,

  title        = {Materials Data on KH(IO3)2 by Materials Project},

  
  abstractNote = {KH(IO3)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.76–3.21 Å. There are two 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 linear geometry to two equivalent O2- atoms. Both H–O bond lengths are 1.22 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent K1+ and one I5+ atom. The O–I bond length is 1.82 Å. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent K1+, one H1+, and one I5+ atom. The O–I bond length is 1.89 Å. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one I5+ atom. The O–I bond length is 1.82 Å. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent K1+ and two I5+ atoms. There are one shorter (1.83 Å) and one longer (2.67 Å) O–I bond lengths. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+ and one I5+ atom. The O–I bond length is 1.84 Å. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one H1+, and one I5+ atom. The O–I bond length is 1.88 Å. There are two inequivalent I5+ sites. In the first I5+ site, I5+ is bonded in a 3-coordinate geometry to four O2- atoms. In the second I5+ site, I5+ is bonded in a 6-coordinate geometry to three O2- atoms.},

  doi          = {10.17188/1296491},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sat May 02 00:00:00 EDT 2020},

  month        = {Sat May 02 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1296491

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Materials Data on KH(IO3)2 by Materials Project

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