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DOE OSTI · 1698891

Materials Data on Yb3Se4 by Materials Project

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Abstract

Yb3Se4 crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. there are three inequivalent Yb+2.67+ sites. In the first Yb+2.67+ site, Yb+2.67+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing YbSe6 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. There are four shorter (2.93 Å) and two longer (2.95 Å) Yb–Se bond lengths. In the second Yb+2.67+ site, Yb+2.67+ is bonded to six Se2- atoms to form edge-sharing YbSe6 octahedra. There are four shorter (2.87 Å) and two longer (2.91 Å) Yb–Se bond lengths. In the third Yb+2.67+ site, Yb+2.67+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing YbSe6 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. There are four shorter (2.93 Å) and two longer (2.95 Å) Yb–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to five Yb+2.67+ atoms to form a mixture of edge and corner-sharing SeYb5 square pyramids. In the second Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to four Yb+2.67+ atoms.

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36 MATERIALS SCIENCEcrystal structureSe-YbYb3Se4

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2020-05-03. Materials Data on Yb3Se4 by Materials Project. https://doi.org/10.17188/1698891

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