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DOE OSTI2020

Materials Data on TePdI by Materials Project

PdTeI crystallizes in the tetragonal P4_2/mmc space group. The structure is three-dimensional. Pd2+ is bonded to four equivalent Te1- and two equivalent I1- atoms to form a mixture of corner and edge-sharing PdTe4I2 octahedra. The corner-sharing octahedral tilt angles are 13°. There are two shorter (2.64 Å) and two longer (2.87 Å) Pd–Te bond lengths. Both Pd–I bond lengths are 2.77 Å. Te1- is bonded in a distorted see-saw-like geometry to four equivalent Pd2+ atoms. I1- is bonded in an L-shaped geometry to two equivalent Pd2+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on TePdI2 by Materials Project

PdTeI2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one PdTeI2 sheet oriented in the (0, 0, 1) direction. Pd4+ is bonded to three equivalent Te2- and three equivalent I1- atoms to form distorted edge-sharing PdTe3I3 octahedra. There are a spread of Pd–Te bond distances ranging from 2.62–3.12 Å. There are a spread of Pd–I bond distances ranging from 2.73–3.48 Å. Te2- is bonded in a 3-coordinate geometry to three equivalent Pd4+ and one I1- atom. The Te–I bond length is 2.82 Å. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted L-shaped geometry to three equivalent Pd4+ atoms. In the second I1- site, I1- is bonded in a distorted single-bond geometry to one Te2- atom.

36 MATERIALS SCIENCE↗