Materials Data on Zr3S4 by Materials Project

doi:10.17188/1722157

Title: Materials Data on Zr3S4 by Materials Project

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Abstract

Zr3S4 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are two inequivalent Zr+2.67+ sites. In the first Zr+2.67+ site, Zr+2.67+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing ZrS6 octahedra. The corner-sharing octahedra tilt angles range from 2–5°. There are two shorter (2.56 Å) and four longer (2.61 Å) Zr–S bond lengths. In the second Zr+2.67+ site, Zr+2.67+ is bonded to six S2- atoms to form edge-sharing ZrS6 octahedra. There are four shorter (2.63 Å) and two longer (2.67 Å) Zr–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to five Zr+2.67+ atoms to form a mixture of edge and corner-sharing SZr5 square pyramids. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Zr+2.67+ atoms.

Authors:: The Materials Project

Publication Date:: 2020-05-05

Other Number(s):: mp-1215543

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; Zr3S4; S-Zr

OSTI Identifier:: 1722157

DOI:: https://doi.org/10.17188/1722157

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                    The Materials Project. Materials Data on Zr3S4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1722157.

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                    The Materials Project. Materials Data on Zr3S4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1722157

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                    The Materials Project. 2020.  
"Materials Data on Zr3S4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1722157.  https://www.osti.gov/servlets/purl/1722157. Pub date:Tue May 05 00:00:00 EDT 2020

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@article{osti_1722157,

  title        = {Materials Data on Zr3S4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Zr3S4 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are two inequivalent Zr+2.67+ sites. In the first Zr+2.67+ site, Zr+2.67+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing ZrS6 octahedra. The corner-sharing octahedra tilt angles range from 2–5°. There are two shorter (2.56 Å) and four longer (2.61 Å) Zr–S bond lengths. In the second Zr+2.67+ site, Zr+2.67+ is bonded to six S2- atoms to form edge-sharing ZrS6 octahedra. There are four shorter (2.63 Å) and two longer (2.67 Å) Zr–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to five Zr+2.67+ atoms to form a mixture of edge and corner-sharing SZr5 square pyramids. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Zr+2.67+ atoms.},

  doi          = {10.17188/1722157},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1722157

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