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DOE OSTI · 1662342

Materials Data on La3NbSb5 by Materials Project

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Abstract

La3NbSb5 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. La3+ is bonded in a 9-coordinate geometry to nine Sb+2.80- atoms. There are a spread of La–Sb bond distances ranging from 3.22–3.48 Å. Nb5+ is bonded to six equivalent Sb+2.80- atoms to form face-sharing NbSb6 octahedra. All Nb–Sb bond lengths are 2.92 Å. There are two inequivalent Sb+2.80- sites. In the first Sb+2.80- site, Sb+2.80- is bonded to five equivalent La3+ and two equivalent Nb5+ atoms to form a mixture of distorted face, edge, and corner-sharing SbLa5Nb2 pentagonal bipyramids. In the second Sb+2.80- site, Sb+2.80- is bonded in a 8-coordinate geometry to six equivalent La3+ and two equivalent Sb+2.80- atoms. Both Sb–Sb bond lengths are 3.16 Å.

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36 MATERIALS SCIENCEcrystal structureLa-Nb-SbLa3NbSb5

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2020-05-01. Materials Data on La3NbSb5 by Materials Project. https://doi.org/10.17188/1662342

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