Materials Data on ZnH2SeO4 by Materials Project

doi:10.17188/1200155

Title: Materials Data on ZnH2SeO4 by Materials Project

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Abstract

ZnH2SeO4 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of two ZnH2SeO4 sheets oriented in the (0, 1, 0) direction. Zn2+ is bonded to six O2- atoms to form corner-sharing ZnO6 octahedra. The corner-sharing octahedral tilt angles are 57°. There are a spread of Zn–O bond distances ranging from 2.06–2.37 Å. There are two 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 0.99 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. Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.70–1.77 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Zn2+ and one Se4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Zn2+ and one Se4+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Zn2+ and one Se4+more »« less

Authors:: The Materials Project

Publication Date:: 2020-07-23

Other Number(s):: mp-24591

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; ZnH2SeO4; H-O-Se-Zn

OSTI Identifier:: 1200155

DOI:: https://doi.org/10.17188/1200155

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                    The Materials Project. Materials Data on ZnH2SeO4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1200155.

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                    The Materials Project. Materials Data on ZnH2SeO4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1200155

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                    The Materials Project. 2020.  
"Materials Data on ZnH2SeO4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1200155.  https://www.osti.gov/servlets/purl/1200155. Pub date:Thu Jul 23 00:00:00 EDT 2020

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@article{osti_1200155,

  title        = {Materials Data on ZnH2SeO4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {ZnH2SeO4 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of two ZnH2SeO4 sheets oriented in the (0, 1, 0) direction. Zn2+ is bonded to six O2- atoms to form corner-sharing ZnO6 octahedra. The corner-sharing octahedral tilt angles are 57°. There are a spread of Zn–O bond distances ranging from 2.06–2.37 Å. There are two 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 0.99 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. Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.70–1.77 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Zn2+ and one Se4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Zn2+ and one Se4+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Zn2+ and one Se4+ atom. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Zn2+ and two H1+ atoms.},

  doi          = {10.17188/1200155},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1200155

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