Materials Data on LiAuI4 by Materials Project
LiAuI4 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of two LiAuI4 sheets oriented in the (0, 0, 1) direction. Li1+ is bonded to six I1- atoms to form edge-sharing LiI6 octahedra. There are a spread of Li–I bond distances ranging from 3.01–3.07 Å. Au3+ is bonded in a square co-planar geometry to four I1- atoms. There are two shorter (2.68 Å) and two longer (2.70 Å) Au–I bond lengths. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted L-shaped geometry to one Li1+ and one Au3+ atom. In the second I1- site, I1- is bonded in a 3-coordinate geometry to two equivalent Li1+ and one Au3+ atom.
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