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DOE OSTI · 1696259

Materials Data on Sr3NbO6 by Materials Project

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Abstract

Sr3NbO6 is (Cubic) Perovskite-like structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Sr sites. In the first Sr site, Sr is bonded to twelve equivalent O atoms to form SrO12 cuboctahedra that share corners with twelve equivalent SrO12 cuboctahedra, faces with six equivalent SrO12 cuboctahedra, faces with four equivalent SrO6 octahedra, and faces with four equivalent NbO6 octahedra. All Sr–O bond lengths are 3.09 Å. In the second Sr site, Sr is bonded to six equivalent O atoms to form SrO6 octahedra that share corners with six equivalent NbO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Sr–O bond lengths are 2.36 Å. Nb is bonded to six equivalent O atoms to form NbO6 octahedra that share corners with six equivalent SrO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Nb–O bond lengths are 2.00 Å. O is bonded in a distorted linear geometry to five Sr and one Nb atom.

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36 MATERIALS SCIENCEcrystal structureNb-O-SrSr3NbO6

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2020-05-02. Materials Data on Sr3NbO6 by Materials Project. https://doi.org/10.17188/1696259

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