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DOE OSTI · 1697036

Materials Data on ZrS2N by Materials Project

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Abstract

(ZrS2)2N2 is trigonal omega-derived structured and crystallizes in the trigonal R3m space group. The structure is two-dimensional and consists of three ammonia molecules and three ZrS2 sheets oriented in the (0, 0, 1) direction. In each ZrS2 sheet, Zr3+ is bonded to six S2- atoms to form edge-sharing ZrS6 octahedra. There are three shorter (2.58 Å) and three longer (2.59 Å) Zr–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted T-shaped geometry to three equivalent Zr3+ atoms. In the second S2- site, S2- is bonded in a distorted T-shaped geometry to three equivalent Zr3+ atoms.

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36 MATERIALS SCIENCEcrystal structureN-S-ZrZrS2N

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2020-05-04. Materials Data on ZrS2N by Materials Project. https://doi.org/10.17188/1697036

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