Materials Data on NaZn4H18SClO16 by Materials Project

doi:10.17188/1308412

Title: Materials Data on NaZn4H18SClO16 by Materials Project

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Abstract

Na(H2O)6Zn4H6SO10Cl crystallizes in the trigonal P-3 space group. The structure is two-dimensional and consists of two sodium;hexahydrate molecules and one Zn4H6SO10Cl sheet oriented in the (0, 0, 1) direction. In the Zn4H6SO10Cl sheet, there are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to six O2- atoms to form distorted ZnO6 octahedra that share a cornercorner with one SO4 tetrahedra, corners with two equivalent ZnClO3 tetrahedra, and edges with five equivalent ZnO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.05–2.51 Å. In the second Zn2+ site, Zn2+ is bonded to three equivalent O2- and one Cl1- atom to form corner-sharing ZnClO3 tetrahedra. The corner-sharing octahedra tilt angles range from 57–60°. All Zn–O bond lengths are 1.99 Å. The Zn–Cl bond length is 2.29 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. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with threemore »« less

Authors:: The Materials Project

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

Other Number(s):: mp-849796

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; NaZn4H18SClO16; Cl-H-Na-O-S-Zn

OSTI Identifier:: 1308412

DOI:: https://doi.org/10.17188/1308412

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                    The Materials Project. Materials Data on NaZn4H18SClO16 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1308412.

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                    The Materials Project. Materials Data on NaZn4H18SClO16 by Materials Project.  United States.  doi:https://doi.org/10.17188/1308412

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                    The Materials Project. 2020.  
"Materials Data on NaZn4H18SClO16 by Materials Project".  United States.  doi:https://doi.org/10.17188/1308412.  https://www.osti.gov/servlets/purl/1308412. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1308412,

  title        = {Materials Data on NaZn4H18SClO16 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Na(H2O)6Zn4H6SO10Cl crystallizes in the trigonal P-3 space group. The structure is two-dimensional and consists of two sodium;hexahydrate molecules and one Zn4H6SO10Cl sheet oriented in the (0, 0, 1) direction. In the Zn4H6SO10Cl sheet, there are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to six O2- atoms to form distorted ZnO6 octahedra that share a cornercorner with one SO4 tetrahedra, corners with two equivalent ZnClO3 tetrahedra, and edges with five equivalent ZnO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.05–2.51 Å. In the second Zn2+ site, Zn2+ is bonded to three equivalent O2- and one Cl1- atom to form corner-sharing ZnClO3 tetrahedra. The corner-sharing octahedra tilt angles range from 57–60°. All Zn–O bond lengths are 1.99 Å. The Zn–Cl bond length is 2.29 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. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three equivalent ZnO6 octahedra. The corner-sharing octahedral tilt angles are 52°. All S–O bond lengths are 1.50 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Zn2+ and one H1+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Zn2+ and one H1+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Zn2+ and one S6+ atom. Cl1- is bonded in a single-bond geometry to one Zn2+ atom.},

  doi          = {10.17188/1308412},

  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/10.17188/1308412

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