Materials Data on Zn2(PS3)3 by Materials Project

doi:10.17188/1201862

Title: Materials Data on Zn2(PS3)3 by Materials Project

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Abstract

Zn2(PS3)3 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one Zn2(PS3)3 sheet oriented in the (0, 0, 1) direction. Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share a cornercorner with one ZnS4 tetrahedra and corners with two PS4 tetrahedra. There are a spread of Zn–S bond distances ranging from 2.35–2.44 Å. There are three inequivalent P+4.67+ sites. In the first P+4.67+ site, P+4.67+ is bonded to four S2- atoms to form PS4 tetrahedra that share corners with two equivalent ZnS4 tetrahedra and an edgeedge with one PS4 tetrahedra. There are a spread of P–S bond distances ranging from 2.01–2.15 Å. In the second P+4.67+ site, P+4.67+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are two shorter (2.02 Å) and one longer (2.08 Å) P–S bond lengths. In the third P+4.67+ site, P+4.67+ is bonded to four S2- atoms to form PS4 tetrahedra that share corners with two equivalent ZnS4 tetrahedra and an edgeedge with one PS4 tetrahedra. There are a spread of P–S bond distances ranging from 2.01–2.14 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded inmore »« less

Authors:: The Materials Project

Publication Date:: Wed Jul 22 00:00:00 EDT 2020

Other Number(s):: mp-27656

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; Zn2(PS3)3; P-S-Zn

OSTI Identifier:: 1201862

DOI:: https://doi.org/10.17188/1201862

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                    The Materials Project. Materials Data on Zn2(PS3)3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1201862.

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                    The Materials Project. Materials Data on Zn2(PS3)3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1201862

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                    The Materials Project. 2020.  
"Materials Data on Zn2(PS3)3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1201862.  https://www.osti.gov/servlets/purl/1201862. Pub date:Wed Jul 22 00:00:00 EDT 2020

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@article{osti_1201862,

  title        = {Materials Data on Zn2(PS3)3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Zn2(PS3)3 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one Zn2(PS3)3 sheet oriented in the (0, 0, 1) direction. Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share a cornercorner with one ZnS4 tetrahedra and corners with two PS4 tetrahedra. There are a spread of Zn–S bond distances ranging from 2.35–2.44 Å. There are three inequivalent P+4.67+ sites. In the first P+4.67+ site, P+4.67+ is bonded to four S2- atoms to form PS4 tetrahedra that share corners with two equivalent ZnS4 tetrahedra and an edgeedge with one PS4 tetrahedra. There are a spread of P–S bond distances ranging from 2.01–2.15 Å. In the second P+4.67+ site, P+4.67+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are two shorter (2.02 Å) and one longer (2.08 Å) P–S bond lengths. In the third P+4.67+ site, P+4.67+ is bonded to four S2- atoms to form PS4 tetrahedra that share corners with two equivalent ZnS4 tetrahedra and an edgeedge with one PS4 tetrahedra. There are a spread of P–S bond distances ranging from 2.01–2.14 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a water-like geometry to one Zn2+ and one P+4.67+ atom. In the second S2- site, S2- is bonded in an L-shaped geometry to two P+4.67+ atoms. In the third S2- site, S2- is bonded in a distorted T-shaped geometry to two equivalent Zn2+ and one P+4.67+ atom. In the fourth S2- site, S2- is bonded in an L-shaped geometry to two P+4.67+ atoms. In the fifth S2- site, S2- is bonded in an L-shaped geometry to one Zn2+ and one P+4.67+ atom. In the sixth S2- site, S2- is bonded in a water-like geometry to one Zn2+ and one P+4.67+ atom.},

  doi          = {10.17188/1201862},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Jul 22 00:00:00 EDT 2020},

  month        = {Wed Jul 22 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1201862

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