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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on YSbPd2 by Materials Project

YPd2Sb is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Y is bonded in a distorted body-centered cubic geometry to eight equivalent Pd and six equivalent Sb atoms. All Y–Pd bond lengths are 2.96 Å. All Y–Sb bond lengths are 3.41 Å. Pd is bonded in a body-centered cubic geometry to four equivalent Y and four equivalent Sb atoms. All Pd–Sb bond lengths are 2.96 Å. Sb is bonded in a 8-coordinate geometry to six equivalent Y and eight equivalent Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YSbPd2 by Materials Project

YPd2Sb crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Y is bonded in a distorted q6 geometry to eight equivalent Pd and two equivalent Sb atoms. All Y–Pd bond lengths are 3.02 Å. Both Y–Sb bond lengths are 3.10 Å. Pd is bonded in a 8-coordinate geometry to four equivalent Y and four equivalent Sb atoms. All Pd–Sb bond lengths are 3.02 Å. Sb is bonded in a distorted q6 geometry to two equivalent Y and eight equivalent Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y5SbPd2 by Materials Project

Y5Pd2Sb crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded to four equivalent Pd and two equivalent Sb atoms to form distorted YSb2Pd4 octahedra that share corners with six equivalent YSb2Pd4 octahedra, corners with sixteen equivalent YSb2Pd3 trigonal bipyramids, and faces with eight equivalent YSb2Pd3 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 0–49°. All Y–Pd bond lengths are 3.02 Å. Both Y–Sb bond lengths are 3.45 Å. In the second Y site, Y is bonded to three equivalent Pd and two equivalent Sb atoms to form distorted YSb2Pd3 trigonal bipyramids that share corners with four equivalent YSb2Pd4 octahedra, corners with twelve equivalent YSb2Pd3 trigonal bipyramids, edges with seven equivalent YSb2Pd3 trigonal bipyramids, faces with two equivalent YSb2Pd4 octahedra, and a faceface with one YSb2Pd3 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 44–63°. There are two shorter (3.01 Å) and one longer (3.02 Å) Y–Pd bond lengths. Both Y–Sb bond lengths are 3.29 Å. Pd is bonded in a 8-coordinate geometry to eight Y atoms. Sb is bonded in a 10-coordinate geometry to ten Y atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y3(SbPd2)4 by Materials Project

Y3(Pd2Sb)4 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Y is bonded in a 1-coordinate geometry to eight Pd and five Sb atoms. There are four shorter (3.05 Å) and four longer (3.23 Å) Y–Pd bond lengths. There are one shorter (2.96 Å) and four longer (3.33 Å) Y–Sb bond lengths. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 6-coordinate geometry to three equivalent Y and three equivalent Sb atoms. All Pd–Sb bond lengths are 2.71 Å. In the second Pd site, Pd is bonded in a 7-coordinate geometry to three equivalent Y and four Sb atoms. There are one shorter (2.72 Å) and three longer (2.92 Å) Pd–Sb bond lengths. There are three inequivalent Sb sites. In the first Sb site, Sb is bonded in a body-centered cubic geometry to eight equivalent Pd atoms. In the second Sb site, Sb is bonded to four equivalent Y and eight Pd atoms to form SbY4Pd8 cuboctahedra that share corners with four equivalent SbY4Pd8 cuboctahedra, edges with two equivalent SbY6 octahedra, and faces with eight equivalent SbY4Pd8 cuboctahedra. In the third Sb site, Sb is bonded to six equivalent Y atoms to form edge-sharing SbY6 octahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YSbPd by Materials Project

YPdSb is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Y is bonded in a body-centered cubic geometry to four equivalent Pd and four equivalent Sb atoms. All Y–Pd bond lengths are 2.99 Å. All Y–Sb bond lengths are 2.99 Å. Pd is bonded to four equivalent Y atoms to form PdY4 tetrahedra that share corners with four equivalent SbY4 tetrahedra, corners with twelve equivalent PdY4 tetrahedra, and edges with six equivalent SbY4 tetrahedra. Sb is bonded to four equivalent Y atoms to form SbY4 tetrahedra that share corners with four equivalent PdY4 tetrahedra, corners with twelve equivalent SbY4 tetrahedra, and edges with six equivalent PdY4 tetrahedra.

36 MATERIALS SCIENCE↗