Materials Data on ZrTiSe4 by Materials Project

doi:10.17188/1275450

Title: Materials Data on ZrTiSe4 by Materials Project

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Abstract

ZrTiSe4 is trigonal omega-derived structured and crystallizes in the monoclinic P2/m space group. The structure is two-dimensional and consists of one ZrTiSe4 sheet oriented in the (0, 0, 1) direction. Zr4+ is bonded to six Se2- atoms to form ZrSe6 octahedra that share edges with two equivalent ZrSe6 octahedra and edges with four equivalent TiSe6 octahedra. All Zr–Se bond lengths are 2.69 Å. Ti4+ is bonded to six Se2- atoms to form TiSe6 octahedra that share edges with two equivalent TiSe6 octahedra and edges with four equivalent ZrSe6 octahedra. There are four shorter (2.59 Å) and two longer (2.60 Å) Ti–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted T-shaped geometry to two equivalent Zr4+ and one Ti4+ atom. In the second Se2- site, Se2- is bonded in a distorted T-shaped geometry to one Zr4+ and two equivalent Ti4+ atoms.

Authors:: The Materials Project

Publication Date:: Wed Jul 15 00:00:00 EDT 2020

Other Number(s):: mp-570062

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; ZrTiSe4; Se-Ti-Zr

OSTI Identifier:: 1275450

DOI:: https://doi.org/10.17188/1275450

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                    The Materials Project. Materials Data on ZrTiSe4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1275450.

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                    The Materials Project. Materials Data on ZrTiSe4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1275450

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                    The Materials Project. 2020.  
"Materials Data on ZrTiSe4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1275450.  https://www.osti.gov/servlets/purl/1275450. Pub date:Wed Jul 15 00:00:00 EDT 2020

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@article{osti_1275450,

  title        = {Materials Data on ZrTiSe4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {ZrTiSe4 is trigonal omega-derived structured and crystallizes in the monoclinic P2/m space group. The structure is two-dimensional and consists of one ZrTiSe4 sheet oriented in the (0, 0, 1) direction. Zr4+ is bonded to six Se2- atoms to form ZrSe6 octahedra that share edges with two equivalent ZrSe6 octahedra and edges with four equivalent TiSe6 octahedra. All Zr–Se bond lengths are 2.69 Å. Ti4+ is bonded to six Se2- atoms to form TiSe6 octahedra that share edges with two equivalent TiSe6 octahedra and edges with four equivalent ZrSe6 octahedra. There are four shorter (2.59 Å) and two longer (2.60 Å) Ti–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted T-shaped geometry to two equivalent Zr4+ and one Ti4+ atom. In the second Se2- site, Se2- is bonded in a distorted T-shaped geometry to one Zr4+ and two equivalent Ti4+ atoms.},

  doi          = {10.17188/1275450},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Jul 15 00:00:00 EDT 2020},

  month        = {Wed Jul 15 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1275450

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