Materials Data on Zn2SO6 by Materials Project

doi:10.17188/1675698

Title: Materials Data on Zn2SO6 by Materials Project

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Abstract

Zn2SO6 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are two inequivalent Zn sites. In the first Zn site, Zn is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Zn–O bond distances ranging from 1.91–2.07 Å. In the second Zn site, Zn is bonded to six O atoms to form ZnO6 octahedra that share corners with four equivalent SO4 tetrahedra and edges with two equivalent ZnO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.00–2.24 Å. S is bonded to four O atoms to form SO4 tetrahedra that share corners with four equivalent ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 45–48°. There are a spread of S–O bond distances ranging from 1.48–1.51 Å. There are six inequivalent O sites. In the first O site, O is bonded in a trigonal non-coplanar geometry to three Zn atoms. In the second O site, O is bonded in a 3-coordinate geometry to two equivalent Zn and one S atom. In the third O site, O is bonded in a bent 120 degrees geometry to one Zn and one S atom. In the fourth O site, O is bondedmore »« less

Authors:: The Materials Project

Publication Date:: 2019-01-12

Other Number(s):: mp-1207491

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; Zn2SO6; O-S-Zn

OSTI Identifier:: 1675698

DOI:: https://doi.org/10.17188/1675698

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                    The Materials Project. Materials Data on Zn2SO6 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1675698.

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                    The Materials Project. Materials Data on Zn2SO6 by Materials Project.  United States.  doi:https://doi.org/10.17188/1675698

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                    The Materials Project. 2019.  
"Materials Data on Zn2SO6 by Materials Project".  United States.  doi:https://doi.org/10.17188/1675698.  https://www.osti.gov/servlets/purl/1675698. Pub date:Sat Jan 12 00:00:00 EST 2019

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@article{osti_1675698,

  title        = {Materials Data on Zn2SO6 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Zn2SO6 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are two inequivalent Zn sites. In the first Zn site, Zn is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Zn–O bond distances ranging from 1.91–2.07 Å. In the second Zn site, Zn is bonded to six O atoms to form ZnO6 octahedra that share corners with four equivalent SO4 tetrahedra and edges with two equivalent ZnO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.00–2.24 Å. S is bonded to four O atoms to form SO4 tetrahedra that share corners with four equivalent ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 45–48°. There are a spread of S–O bond distances ranging from 1.48–1.51 Å. There are six inequivalent O sites. In the first O site, O is bonded in a trigonal non-coplanar geometry to three Zn atoms. In the second O site, O is bonded in a 3-coordinate geometry to two equivalent Zn and one S atom. In the third O site, O is bonded in a bent 120 degrees geometry to one Zn and one S atom. In the fourth O site, O is bonded in a 2-coordinate geometry to one Zn and one S atom. In the fifth O site, O is bonded in a distorted bent 120 degrees geometry to one Zn and one S atom. In the sixth O site, O is bonded in a bent 120 degrees geometry to two equivalent Zn atoms.},

  doi          = {10.17188/1675698},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2019},

  month        = {1}

}

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DOI: https://doi.org/10.17188/1675698

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