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DOE OSTI · 1275450

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.

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36 MATERIALS SCIENCEcrystal structureSe-Ti-ZrZrTiSe4

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2020-07-15. Materials Data on ZrTiSe4 by Materials Project. https://doi.org/10.17188/1275450

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