Materials Data on KH3SO6 by Materials Project

doi:10.17188/1285148

Title: Materials Data on KH3SO6 by Materials Project

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Abstract

KH3SO6 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. K is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of K–O bond distances ranging from 2.78–3.24 Å. There are three inequivalent H sites. In the first H site, H is bonded in a distorted linear geometry to two O atoms. There is one shorter (1.02 Å) and one longer (1.68 Å) H–O bond length. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the third H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.46–1.67 Å. There are six inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to two equivalent K, one H, and one O atom. The O–O bond length is 1.47 Å. In the second O site, O is bonded in a distorted single-bond geometry to one K, one S, and one O atom. In themore »« less

Authors:: The Materials Project

Publication Date:: Tue Jul 14 00:00:00 EDT 2020

Other Number(s):: mp-697284

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; KH3SO6; H-K-O-S

OSTI Identifier:: 1285148

DOI:: https://doi.org/10.17188/1285148

Citation Formats


                    The Materials Project. Materials Data on KH3SO6 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1285148.

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                    The Materials Project. Materials Data on KH3SO6 by Materials Project.  United States.  doi:https://doi.org/10.17188/1285148

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                    The Materials Project. 2020.  
"Materials Data on KH3SO6 by Materials Project".  United States.  doi:https://doi.org/10.17188/1285148.  https://www.osti.gov/servlets/purl/1285148. Pub date:Tue Jul 14 00:00:00 EDT 2020

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@article{osti_1285148,

  title        = {Materials Data on KH3SO6 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {KH3SO6 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. K is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of K–O bond distances ranging from 2.78–3.24 Å. There are three inequivalent H sites. In the first H site, H is bonded in a distorted linear geometry to two O atoms. There is one shorter (1.02 Å) and one longer (1.68 Å) H–O bond length. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the third H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.46–1.67 Å. There are six inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to two equivalent K, one H, and one O atom. The O–O bond length is 1.47 Å. In the second O site, O is bonded in a distorted single-bond geometry to one K, one S, and one O atom. In the third O site, O is bonded in a single-bond geometry to one S atom. In the fourth O site, O is bonded in a distorted single-bond geometry to three equivalent K and one S atom. In the fifth O site, O is bonded in a distorted single-bond geometry to three equivalent K and one S atom. In the sixth O site, O is bonded in a water-like geometry to one K and three H atoms.},

  doi          = {10.17188/1285148},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Tue Jul 14 00:00:00 EDT 2020},

  month        = {Tue Jul 14 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1285148

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