Materials Data on Ba3Li by Materials Project
LiBa3 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Li is bonded in a square co-planar geometry to four equivalent Ba atoms. All Li–Ba bond lengths are 4.11 Å. There are two inequivalent Ba sites. In the first Ba site, Ba is bonded in a 8-coordinate geometry to eight Ba atoms. There are four shorter (4.11 Å) and four longer (4.36 Å) Ba–Ba bond lengths. In the second Ba site, Ba is bonded to four equivalent Li and eight equivalent Ba atoms to form a mixture of distorted edge, face, and corner-sharing BaBa8Li4 cuboctahedra.
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