Materials Data on ZnH2SO5 by Materials Project

doi:10.17188/1280253

Title: Materials Data on ZnH2SO5 by Materials Project

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Abstract

ZnH2SO5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with two equivalent ZnO6 octahedra and corners with four equivalent SO4 tetrahedra. The corner-sharing octahedral tilt angles are 56°. There are a spread of Zn–O bond distances ranging from 2.06–2.21 Å. H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.74 Å) H–O bond length. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four equivalent ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 43–48°. There is two shorter (1.48 Å) and two longer (1.50 Å) S–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Zn2+ and one S6+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Zn2+, one H1+, and one S6+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Zn2+ and two equivalent H1+ atoms.

Authors:: The Materials Project

Publication Date:: Wed Jul 15 00:00:00 EDT 2020

Other Number(s):: mp-643066

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; ZnH2SO5; H-O-S-Zn

OSTI Identifier:: 1280253

DOI:: https://doi.org/10.17188/1280253

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                    The Materials Project. Materials Data on ZnH2SO5 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1280253.

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                    The Materials Project. Materials Data on ZnH2SO5 by Materials Project.  United States.  doi:https://doi.org/10.17188/1280253

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                    The Materials Project. 2020.  
"Materials Data on ZnH2SO5 by Materials Project".  United States.  doi:https://doi.org/10.17188/1280253.  https://www.osti.gov/servlets/purl/1280253. Pub date:Wed Jul 15 00:00:00 EDT 2020

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@article{osti_1280253,

  title        = {Materials Data on ZnH2SO5 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {ZnH2SO5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with two equivalent ZnO6 octahedra and corners with four equivalent SO4 tetrahedra. The corner-sharing octahedral tilt angles are 56°. There are a spread of Zn–O bond distances ranging from 2.06–2.21 Å. H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.74 Å) H–O bond length. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four equivalent ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 43–48°. There is two shorter (1.48 Å) and two longer (1.50 Å) S–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Zn2+ and one S6+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Zn2+, one H1+, and one S6+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Zn2+ and two equivalent H1+ atoms.},

  doi          = {10.17188/1280253},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Jul 15 00:00:00 EDT 2020},

  month        = {Wed Jul 15 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1280253

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