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DOE OSTI · 1188376

Materials Data on YbNdSe3 by Materials Project

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Abstract

NdYbSe3 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 69°. There are two shorter (2.81 Å) and four longer (2.99 Å) Yb–Se bond lengths. Nd3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Nd–Se bond distances ranging from 2.91–3.42 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to two equivalent Yb3+ and two equivalent Nd3+ atoms to form corner-sharing SeYb2Nd2 tetrahedra. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Yb3+ and three equivalent Nd3+ atoms.

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36 MATERIALS SCIENCEcrystal structureNd-Se-YbYbNdSe3

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2020-07-16. Materials Data on YbNdSe3 by Materials Project. https://doi.org/10.17188/1188376

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