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DOE OSTI · 1681607

Materials Data on ZrSe by Materials Project

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Abstract

ZrSe is Millerite-like structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Zr2+ sites. In the first Zr2+ site, Zr2+ is bonded to five Se2- atoms to form a mixture of distorted edge and corner-sharing ZrSe5 trigonal bipyramids. There are a spread of Zr–Se bond distances ranging from 2.68–2.89 Å. In the second Zr2+ site, Zr2+ is bonded to five Se2- atoms to form a mixture of distorted edge and corner-sharing ZrSe5 trigonal bipyramids. There are a spread of Zr–Se bond distances ranging from 2.68–2.89 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to five Zr2+ atoms to form a mixture of distorted edge and corner-sharing SeZr5 square pyramids. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to five Zr2+ atoms.

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36 MATERIALS SCIENCEcrystal structureSe-ZrZrSe

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2020-05-02. Materials Data on ZrSe by Materials Project. https://doi.org/10.17188/1681607

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