Materials Data on ZrTiTe4 by Materials Project

doi:10.17188/1312116

Title: Materials Data on ZrTiTe4 by Materials Project

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Abstract

TiZrTe4 is trigonal omega-derived structured and crystallizes in the monoclinic P2/m space group. The structure is two-dimensional and consists of one TiZrTe4 sheet oriented in the (0, 0, 1) direction. Zr4+ is bonded to six Te2- atoms to form ZrTe6 octahedra that share edges with two equivalent ZrTe6 octahedra and edges with four equivalent TiTe6 octahedra. There are two shorter (2.89 Å) and four longer (2.90 Å) Zr–Te bond lengths. Ti4+ is bonded to six Te2- atoms to form TiTe6 octahedra that share edges with two equivalent TiTe6 octahedra and edges with four equivalent ZrTe6 octahedra. There are four shorter (2.81 Å) and two longer (2.82 Å) Ti–Te bond lengths. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a distorted T-shaped geometry to one Zr4+ and two equivalent Ti4+ atoms. In the second Te2- site, Te2- is bonded in a 3-coordinate geometry to two equivalent Zr4+ and one Ti4+ atom.

Authors:: The Materials Project

Publication Date:: 2020-07-16

Other Number(s):: mp-8677

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; ZrTiTe4; Te-Ti-Zr

OSTI Identifier:: 1312116

DOI:: https://doi.org/10.17188/1312116

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                    The Materials Project. Materials Data on ZrTiTe4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1312116.

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                    The Materials Project. Materials Data on ZrTiTe4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1312116

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                    The Materials Project. 2020.  
"Materials Data on ZrTiTe4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1312116.  https://www.osti.gov/servlets/purl/1312116. Pub date:Thu Jul 16 00:00:00 EDT 2020

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@article{osti_1312116,

  title        = {Materials Data on ZrTiTe4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {TiZrTe4 is trigonal omega-derived structured and crystallizes in the monoclinic P2/m space group. The structure is two-dimensional and consists of one TiZrTe4 sheet oriented in the (0, 0, 1) direction. Zr4+ is bonded to six Te2- atoms to form ZrTe6 octahedra that share edges with two equivalent ZrTe6 octahedra and edges with four equivalent TiTe6 octahedra. There are two shorter (2.89 Å) and four longer (2.90 Å) Zr–Te bond lengths. Ti4+ is bonded to six Te2- atoms to form TiTe6 octahedra that share edges with two equivalent TiTe6 octahedra and edges with four equivalent ZrTe6 octahedra. There are four shorter (2.81 Å) and two longer (2.82 Å) Ti–Te bond lengths. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a distorted T-shaped geometry to one Zr4+ and two equivalent Ti4+ atoms. In the second Te2- site, Te2- is bonded in a 3-coordinate geometry to two equivalent Zr4+ and one Ti4+ atom.},

  doi          = {10.17188/1312116},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1312116

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