Materials Data on Zr5Si3 by Materials Project

doi:10.17188/1721990

Title: Materials Data on Zr5Si3 by Materials Project

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Abstract

Zr5Si3 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are five inequivalent Zr+2.40+ sites. In the first Zr+2.40+ site, Zr+2.40+ is bonded to six Si4- atoms to form distorted face-sharing ZrSi6 octahedra. There are a spread of Zr–Si bond distances ranging from 2.73–2.88 Å. In the second Zr+2.40+ site, Zr+2.40+ is bonded in a 4-coordinate geometry to four Si4- atoms. There are two shorter (2.77 Å) and two longer (2.79 Å) Zr–Si bond lengths. In the third Zr+2.40+ site, Zr+2.40+ is bonded in a rectangular see-saw-like geometry to four Si4- atoms. There are two shorter (2.64 Å) and two longer (2.74 Å) Zr–Si bond lengths. In the fourth Zr+2.40+ site, Zr+2.40+ is bonded in a distorted square co-planar geometry to four Si4- atoms. There are two shorter (2.70 Å) and two longer (2.71 Å) Zr–Si bond lengths. In the fifth Zr+2.40+ site, Zr+2.40+ is bonded in a T-shaped geometry to three Si4- atoms. There are a spread of Zr–Si bond distances ranging from 2.77–2.80 Å. There are three inequivalent Si4- sites. In the first Si4- site, Si4- is bonded to seven Zr+2.40+ atoms to form distorted face-sharing SiZr7 pentagonal bipyramids. In the second Si4- site, Si4-more »« less

Authors:: The Materials Project

Publication Date:: 2020-05-02

Other Number(s):: mp-1215348

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; Zr5Si3; Si-Zr

OSTI Identifier:: 1721990

DOI:: https://doi.org/10.17188/1721990

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                    The Materials Project. Materials Data on Zr5Si3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1721990.

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                    The Materials Project. Materials Data on Zr5Si3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1721990

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                    The Materials Project. 2020.  
"Materials Data on Zr5Si3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1721990.  https://www.osti.gov/servlets/purl/1721990. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1721990,

  title        = {Materials Data on Zr5Si3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Zr5Si3 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are five inequivalent Zr+2.40+ sites. In the first Zr+2.40+ site, Zr+2.40+ is bonded to six Si4- atoms to form distorted face-sharing ZrSi6 octahedra. There are a spread of Zr–Si bond distances ranging from 2.73–2.88 Å. In the second Zr+2.40+ site, Zr+2.40+ is bonded in a 4-coordinate geometry to four Si4- atoms. There are two shorter (2.77 Å) and two longer (2.79 Å) Zr–Si bond lengths. In the third Zr+2.40+ site, Zr+2.40+ is bonded in a rectangular see-saw-like geometry to four Si4- atoms. There are two shorter (2.64 Å) and two longer (2.74 Å) Zr–Si bond lengths. In the fourth Zr+2.40+ site, Zr+2.40+ is bonded in a distorted square co-planar geometry to four Si4- atoms. There are two shorter (2.70 Å) and two longer (2.71 Å) Zr–Si bond lengths. In the fifth Zr+2.40+ site, Zr+2.40+ is bonded in a T-shaped geometry to three Si4- atoms. There are a spread of Zr–Si bond distances ranging from 2.77–2.80 Å. There are three inequivalent Si4- sites. In the first Si4- site, Si4- is bonded to seven Zr+2.40+ atoms to form distorted face-sharing SiZr7 pentagonal bipyramids. In the second Si4- site, Si4- is bonded in a 8-coordinate geometry to seven Zr+2.40+ and one Si4- atom. The Si–Si bond length is 2.36 Å. In the third Si4- site, Si4- is bonded in a 8-coordinate geometry to seven Zr+2.40+ and one Si4- atom.},

  doi          = {10.17188/1721990},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1721990

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