Materials Data on ZrTe5 by Materials Project

ZrTe5 crystallizes in the orthorhombic Cmcm space group. The structure is one-dimensional and consists of four ZrTe5 ribbons oriented in the (1, 0, 0) direction. Zr4+ is bonded in a 8-coordinate geometry to eight Te+0.80- atoms. There are a spread of Zr–Te bond distances ranging from 2.98–3.02 Å. There are three inequivalent Te+0.80- sites. In the first Te+0.80- site, Te+0.80- is bonded in a distorted single-bond geometry to one Zr4+ atom. In the second Te+0.80- site, Te+0.80- is bonded in a distorted L-shaped geometry to two equivalent Zr4+ atoms. In the third Te+0.80- site, Te+0.80- is bonded in a distorted L-shaped geometry to two equivalent Zr4+ atoms.