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DOE OSTI · 1188362

Materials Data on LaYbSe3 by Materials Project

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Abstract

LaYbSe3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Yb3+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing YbSe6 octahedra. The corner-sharing octahedral tilt angles are 68°. There are two shorter (2.81 Å) and four longer (3.01 Å) Yb–Se bond lengths. La3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of La–Se bond distances ranging from 2.94–3.45 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to two equivalent Yb3+ and two equivalent La3+ atoms to form corner-sharing SeLa2Yb2 tetrahedra. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Yb3+ and three equivalent La3+ atoms.

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36 MATERIALS SCIENCEcrystal structureLa-Se-YbLaYbSe3

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2020-07-15. Materials Data on LaYbSe3 by Materials Project. https://doi.org/10.17188/1188362

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