Materials Data on ZnH12SeO10 by Materials Project

doi:10.17188/1200119

Title: Materials Data on ZnH12SeO10 by Materials Project

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Abstract

ZnH12SeO10 is Copper structured and crystallizes in the tetragonal P4_12_12 space group. The structure is zero-dimensional and consists of four ZnH12SeO10 clusters. Zn2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Zn–O bond distances ranging from 2.06–2.19 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 1.00 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 two O2- atoms. There is one shorter (0.99 Å) and one longer (1.73 Å) H–O bond length. 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. Se6+ is bonded inmore »« less

Authors:: The Materials Project

Publication Date:: 2020-04-29

Other Number(s):: mp-24500

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; ZnH12SeO10; H-O-Se-Zn

OSTI Identifier:: 1200119

DOI:: https://doi.org/10.17188/1200119

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                    The Materials Project. Materials Data on ZnH12SeO10 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1200119.

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                    The Materials Project. Materials Data on ZnH12SeO10 by Materials Project.  United States.  doi:https://doi.org/10.17188/1200119

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                    The Materials Project. 2020.  
"Materials Data on ZnH12SeO10 by Materials Project".  United States.  doi:https://doi.org/10.17188/1200119.  https://www.osti.gov/servlets/purl/1200119. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1200119,

  title        = {Materials Data on ZnH12SeO10 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {ZnH12SeO10 is Copper structured and crystallizes in the tetragonal P4_12_12 space group. The structure is zero-dimensional and consists of four ZnH12SeO10 clusters. Zn2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Zn–O bond distances ranging from 2.06–2.19 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 1.00 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 two O2- atoms. There is one shorter (0.99 Å) and one longer (1.73 Å) H–O bond length. 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. Se6+ is bonded in a tetrahedral geometry to four O2- atoms. All Se–O bond lengths are 1.68 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Se6+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Zn2+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Zn2+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Zn2+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one H1+ and one Se6+ atom.},

  doi          = {10.17188/1200119},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1200119

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