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DOE OSTI · 1685380

Materials Data on NbCr2 by Materials Project

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Abstract

Cr2Nb is Hexagonal Laves structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Nb is bonded in a 12-coordinate geometry to four equivalent Nb and twelve Cr atoms. There are three shorter (2.99 Å) and one longer (3.07 Å) Nb–Nb bond lengths. There are six shorter (2.87 Å) and six longer (2.89 Å) Nb–Cr bond lengths. There are two inequivalent Cr sites. In the first Cr site, Cr is bonded to six equivalent Nb and six equivalent Cr atoms to form a mixture of face, edge, and corner-sharing CrNb6Cr6 cuboctahedra. All Cr–Cr bond lengths are 2.49 Å. In the second Cr site, Cr is bonded to six equivalent Nb and six Cr atoms to form a mixture of face, edge, and corner-sharing CrNb6Cr6 cuboctahedra. There are two shorter (2.40 Å) and two longer (2.49 Å) Cr–Cr bond lengths.

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36 MATERIALS SCIENCECr-Nbcrystal structureNbCr2

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2020-05-02. Materials Data on NbCr2 by Materials Project. https://doi.org/10.17188/1685380

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