Materials Data on ZnW2SO3 by Materials Project

doi:10.17188/1685329

Title: Materials Data on ZnW2SO3 by Materials Project

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Abstract

WW3Zn2(SO3)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional and consists of two tungsten molecules and one W3Zn2(SO3)2 framework. In the W3Zn2(SO3)2 framework, there are three inequivalent W3+ sites. In the first W3+ site, W3+ is bonded in a single-bond geometry to one O2- atom. The W–O bond length is 2.20 Å. In the second W3+ site, W3+ is bonded in a single-bond geometry to one O2- atom. The W–O bond length is 2.19 Å. In the third W3+ site, W3+ is bonded in a single-bond geometry to one O2- atom. The W–O bond length is 2.21 Å. There are three inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded in a linear geometry to two equivalent O2- atoms. Both Zn–O bond lengths are 2.69 Å. In the second Zn2+ site, Zn2+ is bonded in a linear geometry to two equivalent O2- atoms. Both Zn–O bond lengths are 2.68 Å. In the third Zn2+ site, Zn2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Zn–O bond distances ranging from 1.98–2.11 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a trigonalmore »« less

Authors:: The Materials Project

Publication Date:: Sat Jan 12 00:00:00 EST 2019

Other Number(s):: mp-1207652

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; ZnW2SO3; O-S-W-Zn

OSTI Identifier:: 1685329

DOI:: https://doi.org/10.17188/1685329

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                    The Materials Project. Materials Data on ZnW2SO3 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1685329.

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                    The Materials Project. Materials Data on ZnW2SO3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1685329

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                    The Materials Project. 2019.  
"Materials Data on ZnW2SO3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1685329.  https://www.osti.gov/servlets/purl/1685329. Pub date:Sat Jan 12 00:00:00 EST 2019

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@article{osti_1685329,

  title        = {Materials Data on ZnW2SO3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {WW3Zn2(SO3)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional and consists of two tungsten molecules and one W3Zn2(SO3)2 framework. In the W3Zn2(SO3)2 framework, there are three inequivalent W3+ sites. In the first W3+ site, W3+ is bonded in a single-bond geometry to one O2- atom. The W–O bond length is 2.20 Å. In the second W3+ site, W3+ is bonded in a single-bond geometry to one O2- atom. The W–O bond length is 2.19 Å. In the third W3+ site, W3+ is bonded in a single-bond geometry to one O2- atom. The W–O bond length is 2.21 Å. There are three inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded in a linear geometry to two equivalent O2- atoms. Both Zn–O bond lengths are 2.69 Å. In the second Zn2+ site, Zn2+ is bonded in a linear geometry to two equivalent O2- atoms. Both Zn–O bond lengths are 2.68 Å. In the third Zn2+ site, Zn2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Zn–O bond distances ranging from 1.98–2.11 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of S–O bond distances ranging from 1.48–1.62 Å. In the second S2- site, S2- is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of S–O bond distances ranging from 1.51–1.65 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one S2- atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to one W3+, one Zn2+, and one S2- atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Zn2+ and one S2- atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to one W3+, one Zn2+, and one S2- atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Zn2+ and one S2- atom. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to one W3+, one Zn2+, and one S2- atom.},

  doi          = {10.17188/1685329},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sat Jan 12 00:00:00 EST 2019},

  month        = {Sat Jan 12 00:00:00 EST 2019}

}

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DOI: https://doi.org/10.17188/1685329

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