Materials Data on Zr5Sb3S by Materials Project

doi:10.17188/1749576

Title: Materials Data on Zr5Sb3S by Materials Project

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Abstract

Zr5Sb3S crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Zr+2.20+ sites. In the first Zr+2.20+ site, Zr+2.20+ is bonded to six equivalent Sb3- atoms to form a mixture of distorted edge, corner, and face-sharing ZrSb6 octahedra. The corner-sharing octahedral tilt angles are 33°. All Zr–Sb bond lengths are 3.01 Å. In the second Zr+2.20+ site, Zr+2.20+ is bonded in a 7-coordinate geometry to five equivalent Sb3- and two equivalent S2- atoms. There are a spread of Zr–Sb bond distances ranging from 2.96–3.32 Å. Both Zr–S bond lengths are 2.61 Å. Sb3- is bonded in a 9-coordinate geometry to nine Zr+2.20+ atoms. S2- is bonded to six equivalent Zr+2.20+ atoms to form face-sharing SZr6 octahedra.

Authors:: The Materials Project

Publication Date:: 2020-05-03

Other Number(s):: mp-1189323

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; Zr5Sb3S; S-Sb-Zr

OSTI Identifier:: 1749576

DOI:: https://doi.org/10.17188/1749576

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                    The Materials Project. Materials Data on Zr5Sb3S by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1749576.

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                    The Materials Project. Materials Data on Zr5Sb3S by Materials Project.  United States.  doi:https://doi.org/10.17188/1749576

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                    The Materials Project. 2020.  
"Materials Data on Zr5Sb3S by Materials Project".  United States.  doi:https://doi.org/10.17188/1749576.  https://www.osti.gov/servlets/purl/1749576. Pub date:Sun May 03 00:00:00 EDT 2020

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@article{osti_1749576,

  title        = {Materials Data on Zr5Sb3S by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Zr5Sb3S crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Zr+2.20+ sites. In the first Zr+2.20+ site, Zr+2.20+ is bonded to six equivalent Sb3- atoms to form a mixture of distorted edge, corner, and face-sharing ZrSb6 octahedra. The corner-sharing octahedral tilt angles are 33°. All Zr–Sb bond lengths are 3.01 Å. In the second Zr+2.20+ site, Zr+2.20+ is bonded in a 7-coordinate geometry to five equivalent Sb3- and two equivalent S2- atoms. There are a spread of Zr–Sb bond distances ranging from 2.96–3.32 Å. Both Zr–S bond lengths are 2.61 Å. Sb3- is bonded in a 9-coordinate geometry to nine Zr+2.20+ atoms. S2- is bonded to six equivalent Zr+2.20+ atoms to form face-sharing SZr6 octahedra.},

  doi          = {10.17188/1749576},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1749576

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