Materials Data on Ba3Nb by Materials Project
Ba3Nb is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded to four equivalent Ba and four equivalent Nb atoms to form a mixture of distorted edge, corner, and face-sharing BaBa4Nb4 tetrahedra. All Ba–Ba bond lengths are 3.86 Å. All Ba–Nb bond lengths are 3.86 Å. In the second Ba site, Ba is bonded in a 8-coordinate geometry to eight equivalent Ba and six equivalent Nb atoms. All Ba–Nb bond lengths are 4.46 Å. Nb is bonded in a body-centered cubic geometry to fourteen Ba atoms.
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