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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on TlAsPd5 by Materials Project

Pd5TlAs crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a distorted square co-planar geometry to four equivalent Tl atoms. All Pd–Tl bond lengths are 2.89 Å. In the second Pd site, Pd is bonded in a 4-coordinate geometry to two equivalent Tl and two equivalent As atoms. Both Pd–Tl bond lengths are 2.93 Å. Both Pd–As bond lengths are 2.52 Å. Tl is bonded to twelve Pd atoms to form a mixture of corner and face-sharing TlPd12 cuboctahedra. As is bonded in a body-centered cubic geometry to eight equivalent Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TlAsPd6 by Materials Project

Pd6TlAs crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are three inequivalent Pd sites. In the first Pd site, Pd is bonded in a 1-coordinate geometry to ten Pd, one Tl, and three equivalent As atoms. There are a spread of Pd–Pd bond distances ranging from 2.75–3.16 Å. The Pd–Tl bond length is 2.93 Å. All Pd–As bond lengths are 2.73 Å. In the second Pd site, Pd is bonded in a 8-coordinate geometry to seven Pd, three equivalent Tl, and one As atom. There are three shorter (2.67 Å) and one longer (2.82 Å) Pd–Pd bond lengths. All Pd–Tl bond lengths are 2.88 Å. The Pd–As bond length is 2.48 Å. In the third Pd site, Pd is bonded in a 11-coordinate geometry to eight Pd and three equivalent Tl atoms. All Pd–Tl bond lengths are 3.10 Å. Tl is bonded in a 8-coordinate geometry to fourteen Pd atoms. As is bonded in a body-centered cubic geometry to eight Pd atoms.

36 MATERIALS SCIENCE↗