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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Tl2PdSe2 by Materials Project

PdTl2Se2 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Pd2+ is bonded to two equivalent Tl1+ and four equivalent Se2- atoms to form edge-sharing PdTl2Se4 octahedra. Both Pd–Tl bond lengths are 3.00 Å. All Pd–Se bond lengths are 2.52 Å. Tl1+ is bonded in a 5-coordinate geometry to one Pd2+ and four equivalent Se2- atoms. There are two shorter (3.32 Å) and two longer (3.34 Å) Tl–Se bond lengths. Se2- is bonded in a 6-coordinate geometry to two equivalent Pd2+ and four equivalent Tl1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TlPd2Se3 by Materials Project

Pd2TlSe3 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are two inequivalent Pd2+ sites. In the first Pd2+ site, Pd2+ is bonded to six equivalent Se+1.67- atoms to form edge-sharing PdSe6 octahedra. All Pd–Se bond lengths are 2.55 Å. In the second Pd2+ site, Pd2+ is bonded to two equivalent Tl1+ and four equivalent Se+1.67- atoms to form edge-sharing PdTl2Se4 octahedra. Both Pd–Tl bond lengths are 3.06 Å. All Pd–Se bond lengths are 2.50 Å. Tl1+ is bonded in a 6-coordinate geometry to three equivalent Pd2+ and three equivalent Se+1.67- atoms. All Tl–Se bond lengths are 3.38 Å. Se+1.67- is bonded in a 4-coordinate geometry to three Pd2+ and one Tl1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TlPd5Se by Materials Project

Pd5TlSe 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 4-coordinate geometry to two equivalent Pd, two equivalent Tl, and two equivalent Se atoms. Both Pd–Pd bond lengths are 2.91 Å. Both Pd–Tl bond lengths are 2.91 Å. Both Pd–Se bond lengths are 2.57 Å. In the second Pd site, Pd is bonded to eight equivalent Pd and four equivalent Tl atoms to form distorted PdTl4Pd8 cuboctahedra that share corners with four equivalent PdTl4Pd8 cuboctahedra, faces with four equivalent PdTl4Pd8 cuboctahedra, and faces with four equivalent TlPd12 cuboctahedra. All Pd–Tl bond lengths are 2.90 Å. Tl is bonded to twelve Pd atoms to form TlPd12 cuboctahedra that share corners with four equivalent TlPd12 cuboctahedra, faces with four equivalent PdTl4Pd8 cuboctahedra, and faces with four equivalent TlPd12 cuboctahedra. Se is bonded in a body-centered cubic geometry to eight equivalent Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tl2Pd3Se2 by Materials Project

Pd3Tl2Se2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Pd is bonded in a 6-coordinate geometry to four Tl and two equivalent Se atoms. There are two shorter (2.95 Å) and two longer (3.09 Å) Pd–Tl bond lengths. Both Pd–Se bond lengths are 2.48 Å. There are two inequivalent Tl sites. In the first Tl site, Tl is bonded to six equivalent Pd and two equivalent Se atoms to form corner-sharing TlPd6Se2 hexagonal bipyramids. Both Tl–Se bond lengths are 3.34 Å. In the second Tl site, Tl is bonded in a distorted hexagonal planar geometry to six equivalent Pd atoms. Se is bonded in a 4-coordinate geometry to three equivalent Pd and one Tl atom.

36 MATERIALS SCIENCE↗