Materials Data on Hf3TiTe20 by Materials Project
(HfTe5)3TiTe5 crystallizes in the orthorhombic Amm2 space group. The structure is one-dimensional and consists of six HfTe5 ribbons oriented in the (1, 0, 0) direction and two TiTe5 ribbons oriented in the (1, 0, 0) direction. In each HfTe5 ribbon, Hf4+ is bonded in a 8-coordinate geometry to eight Te+0.80- atoms. There are a spread of Hf–Te bond distances ranging from 2.95–3.00 Å. There are three inequivalent Te+0.80- sites. In the first Te+0.80- site, Te+0.80- is bonded in a distorted L-shaped geometry to two equivalent Hf4+ atoms. In the second Te+0.80- site, Te+0.80- is bonded in a distorted L-shaped geometry to two equivalent Hf4+ atoms. In the third Te+0.80- site, Te+0.80- is bonded in a distorted single-bond geometry to one Hf4+ atom. In each TiTe5 ribbon, Ti4+ is bonded in a 8-coordinate geometry to eight Te+0.80- atoms. There are six shorter (2.89 Å) and two longer (2.94 Å) Ti–Te bond lengths. There are three inequivalent Te+0.80- sites. In the first Te+0.80- site, Te+0.80- is bonded in a distorted L-shaped geometry to two equivalent Ti4+ atoms. In the second Te+0.80- site, Te+0.80- is bonded in a distorted L-shaped geometry to two equivalent Ti4+ atoms. In the third Te+0.80- site, Te+0.80- is bonded in a distorted single-bond geometry to one Ti4+ atom.