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.
- Research Organization:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Contributing Organization:
- MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- OSTI ID:
- 1663109
- Report Number(s):
- mp-1224556
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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