Materials Data on Zr2(SO6)3 by Materials Project

doi:10.17188/1725378

Title: Materials Data on Zr2(SO6)3 by Materials Project

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Abstract

Zr2(SO6)3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Zr is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.12–2.28 Å. There are two inequivalent S sites. In the first S site, S is bonded in a tetrahedral geometry to four O atoms. There is two shorter (1.47 Å) and two longer (1.50 Å) S–O bond length. In the second S site, S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.44–1.51 Å. There are nine inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Zr and one S atom. In the second O site, O is bonded in a bent 150 degrees geometry to one Zr and one S atom. In the third O site, O is bonded in a distorted bent 150 degrees geometry to one Zr and one S atom. In the fourth O site, O is bonded in a single-bond geometry to one S atom. In the fifth O site, O is bonded in a single-bond geometry to one Zrmore »« less

Authors:: The Materials Project

Publication Date:: Thu Apr 30 00:00:00 EDT 2020

Other Number(s):: mp-1204554

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; Zr2(SO6)3; O-S-Zr

OSTI Identifier:: 1725378

DOI:: https://doi.org/10.17188/1725378

Citation Formats


                    The Materials Project. Materials Data on Zr2(SO6)3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1725378.

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                    The Materials Project. Materials Data on Zr2(SO6)3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1725378

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                    The Materials Project. 2020.  
"Materials Data on Zr2(SO6)3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1725378.  https://www.osti.gov/servlets/purl/1725378. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1725378,

  title        = {Materials Data on Zr2(SO6)3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Zr2(SO6)3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Zr is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.12–2.28 Å. There are two inequivalent S sites. In the first S site, S is bonded in a tetrahedral geometry to four O atoms. There is two shorter (1.47 Å) and two longer (1.50 Å) S–O bond length. In the second S site, S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.44–1.51 Å. There are nine inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Zr and one S atom. In the second O site, O is bonded in a bent 150 degrees geometry to one Zr and one S atom. In the third O site, O is bonded in a distorted bent 150 degrees geometry to one Zr and one S atom. In the fourth O site, O is bonded in a single-bond geometry to one S atom. In the fifth O site, O is bonded in a single-bond geometry to one Zr atom. In the sixth O site, O is bonded in a bent 120 degrees geometry to two equivalent Zr atoms. In the seventh O site, O is bonded in a single-bond geometry to one Zr atom. In the eighth O site, O is bonded in a bent 150 degrees geometry to one Zr and one S atom. In the ninth O site, O is bonded in a single-bond geometry to one S atom.},

  doi          = {10.17188/1725378},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Thu Apr 30 00:00:00 EDT 2020},

  month        = {Thu Apr 30 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1725378

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