Materials Data on ZnIn2(SeO3)4 by Materials Project

doi:10.17188/1662643

Title: Materials Data on ZnIn2(SeO3)4 by Materials Project

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Abstract

ZnIn2(SeO3)4 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one ZnIn2(SeO3)4 sheet oriented in the (1, 0, 0) direction. Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with four equivalent InO6 octahedra. The corner-sharing octahedra tilt angles range from 44–59°. There are a spread of Zn–O bond distances ranging from 2.08–2.23 Å. In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with two equivalent ZnO6 octahedra and corners with two equivalent InO6 octahedra. The corner-sharing octahedra tilt angles range from 44–59°. There are a spread of In–O bond distances ranging from 2.13–2.28 Å. There are two inequivalent Se4+ sites. In the first Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.72–1.77 Å. In the second Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.72–1.77 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one Zn2+ and one Se4+ atom. Inmore »« less

Authors:: The Materials Project

Publication Date:: Sat May 02 00:00:00 EDT 2020

Other Number(s):: mp-1201376

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; ZnIn2(SeO3)4; In-O-Se-Zn

OSTI Identifier:: 1662643

DOI:: https://doi.org/10.17188/1662643

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                    The Materials Project. Materials Data on ZnIn2(SeO3)4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1662643.

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                    The Materials Project. Materials Data on ZnIn2(SeO3)4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1662643

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                    The Materials Project. 2020.  
"Materials Data on ZnIn2(SeO3)4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1662643.  https://www.osti.gov/servlets/purl/1662643. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1662643,

  title        = {Materials Data on ZnIn2(SeO3)4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {ZnIn2(SeO3)4 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one ZnIn2(SeO3)4 sheet oriented in the (1, 0, 0) direction. Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with four equivalent InO6 octahedra. The corner-sharing octahedra tilt angles range from 44–59°. There are a spread of Zn–O bond distances ranging from 2.08–2.23 Å. In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with two equivalent ZnO6 octahedra and corners with two equivalent InO6 octahedra. The corner-sharing octahedra tilt angles range from 44–59°. There are a spread of In–O bond distances ranging from 2.13–2.28 Å. There are two inequivalent Se4+ sites. In the first Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.72–1.77 Å. In the second Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.72–1.77 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one Zn2+ and one Se4+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one In3+ and one Se4+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one In3+ and one Se4+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Zn2+, one In3+, and one Se4+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Zn2+, one In3+, and one Se4+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent In3+ and one Se4+ atom.},

  doi          = {10.17188/1662643},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sat May 02 00:00:00 EDT 2020},

  month        = {Sat May 02 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1662643

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