Materials Data on Zn3(Se2O7)2 by Materials Project

doi:10.17188/1701300

Title: Materials Data on Zn3(Se2O7)2 by Materials Project

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Abstract

Zn3(Se2O7)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Zn–O bond distances ranging from 1.98–2.28 Å. In the second Zn2+ site, Zn2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Zn–O bond distances ranging from 2.09–2.26 Å. There are two inequivalent Se+5.50+ sites. In the first Se+5.50+ site, Se+5.50+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.73–1.75 Å. In the second Se+5.50+ site, Se+5.50+ 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 seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Se+5.50+ and two equivalent O2- atoms. There are one shorter (2.13 Å) and one longer (2.17 Å) O–O bond lengths. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Zn2+ and one Se+5.50+ atom.more »« less

Authors:: The Materials Project

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

Other Number(s):: mp-1195169

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; Zn3(Se2O7)2; O-Se-Zn

OSTI Identifier:: 1701300

DOI:: https://doi.org/10.17188/1701300

Citation Formats


                    The Materials Project. Materials Data on Zn3(Se2O7)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1701300.

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                    The Materials Project. Materials Data on Zn3(Se2O7)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1701300

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                    The Materials Project. 2020.  
"Materials Data on Zn3(Se2O7)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1701300.  https://www.osti.gov/servlets/purl/1701300. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1701300,

  title        = {Materials Data on Zn3(Se2O7)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Zn3(Se2O7)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Zn–O bond distances ranging from 1.98–2.28 Å. In the second Zn2+ site, Zn2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Zn–O bond distances ranging from 2.09–2.26 Å. There are two inequivalent Se+5.50+ sites. In the first Se+5.50+ site, Se+5.50+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.73–1.75 Å. In the second Se+5.50+ site, Se+5.50+ 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 seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Se+5.50+ and two equivalent O2- atoms. There are one shorter (2.13 Å) and one longer (2.17 Å) O–O bond lengths. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Zn2+ and one Se+5.50+ atom. In the third O2- site, O2- is bonded in a trigonal non-coplanar geometry to two Zn2+ and one Se+5.50+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Zn2+, one Se+5.50+, and one O2- atom. The O–O bond length is 2.29 Å. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Zn2+ and one Se+5.50+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zn2+, one Se+5.50+, and one O2- atom. The O–O bond length is 2.27 Å. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to four O2- atoms.},

  doi          = {10.17188/1701300},

  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/10.17188/1701300

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