Materials Data on KCo2H3(SeO5)2 by Materials Project

doi:10.17188/1678033

Title: Materials Data on KCo2H3(SeO5)2 by Materials Project

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Abstract

KCo2H3(SeO5)2 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.75–3.02 Å. Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four SeO4 tetrahedra and edges with two equivalent CoO6 octahedra. There are a spread of Co–O bond distances ranging from 2.04–2.24 Å. There are three 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 linear geometry to two O2- atoms. There is one shorter (1.07 Å) and one longer (1.46 Å) H–O bond length. There are two inequivalent Se6+ sites. In the first Se6+ site, Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with four equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 48–53°. There are a spread of Se–O bond distancesmore »« less

Authors:: The Materials Project

Publication Date:: Wed Apr 29 00:00:00 EDT 2020

Other Number(s):: mp-1223548

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; KCo2H3(SeO5)2; Co-H-K-O-Se

OSTI Identifier:: 1678033

DOI:: https://doi.org/10.17188/1678033

Citation Formats


                    The Materials Project. Materials Data on KCo2H3(SeO5)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1678033.

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                    The Materials Project. Materials Data on KCo2H3(SeO5)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1678033

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                    The Materials Project. 2020.  
"Materials Data on KCo2H3(SeO5)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1678033.  https://www.osti.gov/servlets/purl/1678033. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1678033,

  title        = {Materials Data on KCo2H3(SeO5)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {KCo2H3(SeO5)2 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.75–3.02 Å. Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four SeO4 tetrahedra and edges with two equivalent CoO6 octahedra. There are a spread of Co–O bond distances ranging from 2.04–2.24 Å. There are three 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 linear geometry to two O2- atoms. There is one shorter (1.07 Å) and one longer (1.46 Å) H–O bond length. There are two inequivalent Se6+ sites. In the first Se6+ site, Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with four equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 48–53°. There are a spread of Se–O bond distances ranging from 1.64–1.71 Å. In the second Se6+ site, Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with four equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 51–53°. There are a spread of Se–O bond distances ranging from 1.65–1.72 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one K1+, two equivalent Co2+, and one Se6+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, two equivalent Co2+, and one Se6+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to one K1+ and one Se6+ atom. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one K1+ and one Se6+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one K1+, one Co2+, and one Se6+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one K1+, one Co2+, and one Se6+ atom. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Co2+ and two H1+ atoms. In the eighth O2- site, O2- is bonded in a distorted tetrahedral geometry to two equivalent Co2+ and two H1+ atoms.},

  doi          = {10.17188/1678033},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Apr 29 00:00:00 EDT 2020},

  month        = {Wed Apr 29 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1678033

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