Materials Data on KCrIO6 by Materials Project

doi:10.17188/1273392

Title: Materials Data on KCrIO6 by Materials Project

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Abstract

K(CrO3)(IO3) 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 2.79–3.19 Å. Cr6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Cr–O bond distances ranging from 1.62–1.82 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Cr6+, and one I5+ atom. The O–I bond length is 2.73 Å. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent K1+ and one I5+ atom. The O–I bond length is 1.79 Å. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one Cr6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cr6+ and one I5+ atom. The O–I bond length is 1.95 Å. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and two equivalent I5+ atoms. There are one shorter (1.83 Å) and one longermore »« less

Authors:: The Materials Project

Publication Date:: 2017-05-10

Other Number(s):: mp-566379

DOE Contract Number:: AC02-05CH11231; EDCBEE

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

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

Collaborations:: MIT; UC Berkeley; Duke; U Louvain

Subject:: 36 MATERIALS SCIENCE

Keywords:: crystal structure; KCrIO6; Cr-I-K-O

OSTI Identifier:: 1273392

DOI:: https://doi.org/10.17188/1273392

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                    The Materials Project. Materials Data on KCrIO6 by Materials Project.  United States: N. p., 2017. 
        Web.  doi:10.17188/1273392.

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                    The Materials Project. Materials Data on KCrIO6 by Materials Project.  United States.  doi:https://doi.org/10.17188/1273392

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                    The Materials Project. 2017.  
"Materials Data on KCrIO6 by Materials Project".  United States.  doi:https://doi.org/10.17188/1273392.  https://www.osti.gov/servlets/purl/1273392. Pub date:Wed May 10 00:00:00 EDT 2017

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@article{osti_1273392,

  title        = {Materials Data on KCrIO6 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {K(CrO3)(IO3) 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 2.79–3.19 Å. Cr6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Cr–O bond distances ranging from 1.62–1.82 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Cr6+, and one I5+ atom. The O–I bond length is 2.73 Å. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent K1+ and one I5+ atom. The O–I bond length is 1.79 Å. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one Cr6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cr6+ and one I5+ atom. The O–I bond length is 1.95 Å. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and two equivalent I5+ atoms. There are one shorter (1.83 Å) and one longer (2.52 Å) O–I bond lengths. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent K1+ and one Cr6+ atom. I5+ is bonded in a 5-coordinate geometry to five O2- atoms.},

  doi          = {10.17188/1273392},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2017},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1273392

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