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DOE OSTI2020

Materials Data on HfGeTe by Materials Project

HfGeTe is Matlockite structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Hf is bonded in a 9-coordinate geometry to four equivalent Ge and five equivalent Te atoms. All Hf–Ge bond lengths are 2.87 Å. There are four shorter (2.98 Å) and one longer (3.20 Å) Hf–Te bond lengths. Ge is bonded in a 8-coordinate geometry to four equivalent Hf and four equivalent Ge atoms. All Ge–Ge bond lengths are 2.76 Å. Te is bonded in a 5-coordinate geometry to five equivalent Hf atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on HfGeTe4 by Materials Project

HfGeTe4 crystallizes in the orthorhombic Cmc2_1 space group. The structure is one-dimensional and consists of four HfGeTe4 ribbons oriented in the (1, 0, 0) direction. Hf4+ is bonded to seven Te2- atoms to form distorted face-sharing HfTe7 pentagonal bipyramids. There are a spread of Hf–Te bond distances ranging from 2.96–3.06 Å. Ge4+ is bonded in a 3-coordinate geometry to three Te2- atoms. There are two shorter (2.72 Å) and one longer (2.75 Å) Ge–Te bond lengths. There are four inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 3-coordinate geometry to two equivalent Hf4+ and one Ge4+ atom. In the second Te2- site, Te2- is bonded in a 3-coordinate geometry to one Hf4+ and two equivalent Ge4+ atoms. In the third Te2- site, Te2- is bonded in a 2-coordinate geometry to two equivalent Hf4+ atoms. In the fourth Te2- site, Te2- is bonded in a 2-coordinate geometry to two equivalent Hf4+ atoms.

36 MATERIALS SCIENCE↗