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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on BiPd6Se by Materials Project

Pd6BiSe 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 four equivalent Pd, three equivalent Bi, and one Se atom. There are three shorter (2.71 Å) and one longer (2.88 Å) Pd–Pd bond lengths. All Pd–Bi bond lengths are 2.90 Å. The Pd–Se bond length is 2.58 Å. In the second Pd site, Pd is bonded in a 3-coordinate geometry to four equivalent Pd, one Bi, and three equivalent Se atoms. There are one shorter (2.78 Å) and three longer (2.93 Å) Pd–Pd bond lengths. The Pd–Bi bond length is 2.97 Å. All Pd–Se bond lengths are 2.76 Å. In the third Pd site, Pd is bonded in a 11-coordinate geometry to eight Pd and three equivalent Bi atoms. All Pd–Bi bond lengths are 3.17 Å. Bi is bonded in a 8-coordinate geometry to fourteen Pd atoms. Se is bonded in a body-centered cubic geometry to eight Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi2Pd3Se2 by Materials Project

Bi2Pd3Se2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Pd sites. In the first Pd site, Pd is bonded in a 6-coordinate geometry to four Bi and two equivalent Se atoms. There are a spread of Pd–Bi bond distances ranging from 2.84–3.09 Å. Both Pd–Se bond lengths are 2.47 Å. In the second Pd site, Pd is bonded in a 6-coordinate geometry to four Bi and two equivalent Se atoms. There are two shorter (2.86 Å) and two longer (3.04 Å) Pd–Bi bond lengths. Both Pd–Se bond lengths are 2.48 Å. In the third Pd site, Pd is bonded in a 6-coordinate geometry to four Bi and two equivalent Se atoms. There are two shorter (2.93 Å) and two longer (2.96 Å) Pd–Bi bond lengths. Both Pd–Se bond lengths are 2.49 Å. There are two inequivalent Bi sites. In the first Bi site, Bi is bonded in a 6-coordinate geometry to six Pd atoms. In the second Bi site, Bi is bonded in a distorted hexagonal planar geometry to six Pd atoms. Se is bonded in a distorted T-shaped geometry to three Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BiPdSe by Materials Project

PdBiSe is Spinel-like structured and crystallizes in the cubic P2_13 space group. The structure is three-dimensional. Pd is bonded to three equivalent Bi and three equivalent Se atoms to form PdBi3Se3 octahedra that share corners with twelve equivalent PdBi3Se3 octahedra, corners with three equivalent BiPd3Se trigonal pyramids, and corners with three equivalent SeBiPd3 trigonal pyramids. The corner-sharing octahedral tilt angles are 63°. All Pd–Bi bond lengths are 2.77 Å. All Pd–Se bond lengths are 2.66 Å. Bi is bonded to three equivalent Pd and one Se atom to form distorted BiPd3Se trigonal pyramids that share corners with three equivalent PdBi3Se3 octahedra, corners with six equivalent BiPd3Se trigonal pyramids, and corners with nine equivalent SeBiPd3 trigonal pyramids. The corner-sharing octahedral tilt angles are 80°. The Bi–Se bond length is 2.80 Å. Se is bonded to three equivalent Pd and one Bi atom to form SeBiPd3 trigonal pyramids that share corners with three equivalent PdBi3Se3 octahedra, corners with six equivalent SeBiPd3 trigonal pyramids, and corners with nine equivalent BiPd3Se trigonal pyramids. The corner-sharing octahedral tilt angles are 80°.

36 MATERIALS SCIENCE↗