Materials Data on Ta(ICl)2 by Materials Project
Ta(ICl)2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Ta(ICl)2 ribbons oriented in the (1, 0, 0) direction. Ta4+ is bonded to four I1- and two equivalent Cl1- atoms to form distorted edge-sharing TaI4Cl2 octahedra. There are two shorter (2.78 Å) and two longer (2.92 Å) Ta–I bond lengths. Both Ta–Cl bond lengths are 2.32 Å. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted water-like geometry to two equivalent Ta4+ atoms. In the second I1- site, I1- is bonded in a 2-coordinate geometry to two equivalent Ta4+ atoms. Cl1- is bonded in a single-bond geometry to one Ta4+ atom.
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