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DOE OSTI · 1316983

Materials Data on ZrS3 by Materials Project

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Abstract

ZrS3 crystallizes in the monoclinic P2_1/m space group. The structure is two-dimensional and consists of one ZrS3 sheet oriented in the (0, 0, 1) direction. Zr2+ is bonded in a 8-coordinate geometry to eight S+0.67- atoms. There are a spread of Zr–S bond distances ranging from 2.62–2.75 Å. There are three inequivalent S+0.67- sites. In the first S+0.67- site, S+0.67- is bonded in a 2-coordinate geometry to two equivalent Zr2+ and one S+0.67- atom. The S–S bond length is 2.07 Å. In the second S+0.67- site, S+0.67- is bonded to four equivalent Zr2+ atoms to form a mixture of distorted edge and corner-sharing SZr4 trigonal pyramids. In the third S+0.67- site, S+0.67- is bonded in a 2-coordinate geometry to two equivalent Zr2+ and one S+0.67- atom.

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36 MATERIALS SCIENCEcrystal structureS-ZrZrS3

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2020-07-16. Materials Data on ZrS3 by Materials Project. https://doi.org/10.17188/1316983

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