Materials Data on Zn3(PS4)2 by Materials Project

doi:10.17188/1204733

Title: Materials Data on Zn3(PS4)2 by Materials Project

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Abstract

Zn3(PS4)2 crystallizes in the tetragonal P-4n2 space group. The structure is three-dimensional. there are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share corners with two equivalent ZnS4 tetrahedra and corners with four equivalent PS4 tetrahedra. There are two shorter (2.33 Å) and two longer (2.44 Å) Zn–S bond lengths. In the second Zn2+ site, Zn2+ is bonded to four equivalent S2- atoms to form ZnS4 tetrahedra that share corners with four equivalent ZnS4 tetrahedra and corners with four equivalent PS4 tetrahedra. All Zn–S bond lengths are 2.37 Å. P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share corners with six ZnS4 tetrahedra. There are two shorter (2.02 Å) and two longer (2.11 Å) P–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a trigonal non-coplanar geometry to two Zn2+ and one P5+ atom. In the second S2- site, S2- is bonded in a water-like geometry to one Zn2+ and one P5+ atom.

Authors:: The Materials Project

Publication Date:: Thu Jul 23 00:00:00 EDT 2020

Other Number(s):: mp-30311

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(PS4)2; P-S-Zn

OSTI Identifier:: 1204733

DOI:: https://doi.org/10.17188/1204733

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                    The Materials Project. Materials Data on Zn3(PS4)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1204733.

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                    The Materials Project. Materials Data on Zn3(PS4)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1204733

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                    The Materials Project. 2020.  
"Materials Data on Zn3(PS4)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1204733.  https://www.osti.gov/servlets/purl/1204733. Pub date:Thu Jul 23 00:00:00 EDT 2020

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@article{osti_1204733,

  title        = {Materials Data on Zn3(PS4)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Zn3(PS4)2 crystallizes in the tetragonal P-4n2 space group. The structure is three-dimensional. there are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share corners with two equivalent ZnS4 tetrahedra and corners with four equivalent PS4 tetrahedra. There are two shorter (2.33 Å) and two longer (2.44 Å) Zn–S bond lengths. In the second Zn2+ site, Zn2+ is bonded to four equivalent S2- atoms to form ZnS4 tetrahedra that share corners with four equivalent ZnS4 tetrahedra and corners with four equivalent PS4 tetrahedra. All Zn–S bond lengths are 2.37 Å. P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share corners with six ZnS4 tetrahedra. There are two shorter (2.02 Å) and two longer (2.11 Å) P–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a trigonal non-coplanar geometry to two Zn2+ and one P5+ atom. In the second S2- site, S2- is bonded in a water-like geometry to one Zn2+ and one P5+ atom.},

  doi          = {10.17188/1204733},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Thu Jul 23 00:00:00 EDT 2020},

  month        = {Thu Jul 23 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1204733

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