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DOE OSTI · 1743490

Materials Data on Zr3Se4 by Materials Project

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Abstract

Zr3Se4 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are two inequivalent Zr+2.67+ sites. In the first Zr+2.67+ site, Zr+2.67+ is bonded to six Se2- atoms to form a mixture of corner and edge-sharing ZrSe6 octahedra. The corner-sharing octahedra tilt angles range from 3–6°. There are two shorter (2.68 Å) and four longer (2.73 Å) Zr–Se bond lengths. In the second Zr+2.67+ site, Zr+2.67+ is bonded to six Se2- atoms to form edge-sharing ZrSe6 octahedra. There are four shorter (2.77 Å) and two longer (2.83 Å) Zr–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to five Zr+2.67+ atoms to form a mixture of corner and edge-sharing SeZr5 square pyramids. In the second Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to four Zr+2.67+ atoms.

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36 MATERIALS SCIENCEcrystal structureSe-ZrZr3Se4

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2020-04-29. Materials Data on Zr3Se4 by Materials Project. https://doi.org/10.17188/1743490

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