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DOE OSTI2020

Materials Data on ZrGeTe4 by Materials Project

ZrGeTe4 crystallizes in the orthorhombic Cmc2_1 space group. The structure is one-dimensional and consists of four ZrGeTe4 ribbons oriented in the (1, 0, 0) direction. Zr4+ is bonded to seven Te2- atoms to form distorted face-sharing ZrTe7 pentagonal bipyramids. There are a spread of Zr–Te bond distances ranging from 2.98–3.09 Å. Ge4+ is bonded in a 3-coordinate geometry to three Te2- atoms. There are two shorter (2.72 Å) and one longer (2.73 Å) Ge–Te bond lengths. There are four inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 2-coordinate geometry to two equivalent Zr4+ atoms. In the second Te2- site, Te2- is bonded in a 2-coordinate geometry to two equivalent Zr4+ atoms. In the third Te2- site, Te2- is bonded in a 3-coordinate geometry to two equivalent Zr4+ and one Ge4+ atom. In the fourth Te2- site, Te2- is bonded in a 3-coordinate geometry to one Zr4+ and two equivalent Ge4+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on ZrGeTe by Materials Project

ZrGeTe crystallizes in the tetragonal P4/nmm space group. The structure is two-dimensional and consists of one ZrGeTe sheet oriented in the (0, 0, 1) direction. Zr is bonded in a 8-coordinate geometry to four equivalent Ge and four equivalent Te atoms. All Zr–Ge bond lengths are 2.89 Å. All Zr–Te bond lengths are 2.97 Å. Ge is bonded in a 8-coordinate geometry to four equivalent Zr and four equivalent Ge atoms. All Ge–Ge bond lengths are 2.70 Å. Te is bonded in a 4-coordinate geometry to four equivalent Zr atoms.

36 MATERIALS SCIENCE↗