Materials Data on Zr3Ti2Si3 by Materials Project

doi:10.17188/1753170

Title: Materials Data on Zr3Ti2Si3 by Materials Project

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Abstract

Si3Ti2Zr3 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. Zr2+ is bonded to five equivalent Si4- atoms to form distorted ZrSi5 trigonal bipyramids that share corners with eight equivalent TiSi6 octahedra, corners with eight equivalent ZrSi5 trigonal bipyramids, edges with six equivalent ZrSi5 trigonal bipyramids, and faces with four equivalent TiSi6 octahedra. The corner-sharing octahedra tilt angles range from 42–56°. There are a spread of Zr–Si bond distances ranging from 2.73–2.90 Å. Ti3+ is bonded to six equivalent Si4- atoms to form distorted TiSi6 octahedra that share corners with six equivalent TiSi6 octahedra, corners with twelve equivalent ZrSi5 trigonal bipyramids, edges with three equivalent TiSi6 octahedra, faces with two equivalent TiSi6 octahedra, and faces with six equivalent ZrSi5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 34°. All Ti–Si bond lengths are 2.74 Å. Si4- is bonded in a 9-coordinate geometry to five equivalent Zr2+ and four equivalent Ti3+ atoms.

Authors:: The Materials Project

Publication Date:: Sat May 02 00:00:00 EDT 2020

Other Number(s):: mp-1215386

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; Zr3Ti2Si3; Si-Ti-Zr

OSTI Identifier:: 1753170

DOI:: https://doi.org/10.17188/1753170

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                    The Materials Project. Materials Data on Zr3Ti2Si3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1753170.

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                    The Materials Project. Materials Data on Zr3Ti2Si3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1753170

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                    The Materials Project. 2020.  
"Materials Data on Zr3Ti2Si3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1753170.  https://www.osti.gov/servlets/purl/1753170. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1753170,

  title        = {Materials Data on Zr3Ti2Si3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Si3Ti2Zr3 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. Zr2+ is bonded to five equivalent Si4- atoms to form distorted ZrSi5 trigonal bipyramids that share corners with eight equivalent TiSi6 octahedra, corners with eight equivalent ZrSi5 trigonal bipyramids, edges with six equivalent ZrSi5 trigonal bipyramids, and faces with four equivalent TiSi6 octahedra. The corner-sharing octahedra tilt angles range from 42–56°. There are a spread of Zr–Si bond distances ranging from 2.73–2.90 Å. Ti3+ is bonded to six equivalent Si4- atoms to form distorted TiSi6 octahedra that share corners with six equivalent TiSi6 octahedra, corners with twelve equivalent ZrSi5 trigonal bipyramids, edges with three equivalent TiSi6 octahedra, faces with two equivalent TiSi6 octahedra, and faces with six equivalent ZrSi5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 34°. All Ti–Si bond lengths are 2.74 Å. Si4- is bonded in a 9-coordinate geometry to five equivalent Zr2+ and four equivalent Ti3+ atoms.},

  doi          = {10.17188/1753170},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sat May 02 00:00:00 EDT 2020},

  month        = {Sat May 02 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1753170

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