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DOE OSTI · 1721162

Materials Data on YbNb3 by Materials Project

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Abstract

YbNb3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Yb is bonded to twelve Nb atoms to form a mixture of corner and face-sharing YbNb12 cuboctahedra. There are six shorter (3.17 Å) and six longer (3.21 Å) Yb–Nb bond lengths. There are three inequivalent Nb sites. In the first Nb site, Nb is bonded in a 12-coordinate geometry to four equivalent Yb and eight Nb atoms. There are a spread of Nb–Nb bond distances ranging from 2.80–3.53 Å. In the second Nb site, Nb is bonded in a 12-coordinate geometry to four equivalent Yb and eight Nb atoms. Both Nb–Nb bond lengths are 2.96 Å. In the third Nb site, Nb is bonded in a 12-coordinate geometry to four equivalent Yb and eight Nb atoms. There are a spread of Nb–Nb bond distances ranging from 2.80–3.53 Å.

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36 MATERIALS SCIENCEcrystal structureNb-YbYbNb3

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2020-05-02. Materials Data on YbNb3 by Materials Project. https://doi.org/10.17188/1721162

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