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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on TmSbPd2 by Materials Project

TmPd2Sb is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Tm is bonded in a distorted body-centered cubic geometry to eight equivalent Pd and six equivalent Sb atoms. All Tm–Pd bond lengths are 2.94 Å. All Tm–Sb bond lengths are 3.39 Å. Pd is bonded in a distorted body-centered cubic geometry to four equivalent Tm and four equivalent Sb atoms. All Pd–Sb bond lengths are 2.94 Å. Sb is bonded in a 8-coordinate geometry to six equivalent Tm and eight equivalent Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tm3(SbPd2)4 by Materials Project

Tm3(Pd2Sb)4 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Tm is bonded in a 1-coordinate geometry to eight Pd and five Sb atoms. There are four shorter (3.03 Å) and four longer (3.20 Å) Tm–Pd bond lengths. There are one shorter (2.97 Å) and four longer (3.32 Å) Tm–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 Tm and three equivalent Sb atoms. All Pd–Sb bond lengths are 2.70 Å. In the second Pd site, Pd is bonded in a 7-coordinate geometry to three equivalent Tm and four Sb atoms. There are one shorter (2.71 Å) and three longer (2.91 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 Tm and eight Pd atoms to form SbTm4Pd8 cuboctahedra that share corners with four equivalent SbTm4Pd8 cuboctahedra, edges with two equivalent SbTm6 octahedra, and faces with eight equivalent SbTm4Pd8 cuboctahedra. In the third Sb site, Sb is bonded to six equivalent Tm atoms to form edge-sharing SbTm6 octahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tm5SbPd2 by Materials Project

Tm5Pd2Sb crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Tm sites. In the first Tm site, Tm is bonded to four equivalent Pd and two equivalent Sb atoms to form distorted TmSb2Pd4 octahedra that share corners with six equivalent TmSb2Pd4 octahedra, corners with sixteen equivalent TmSb2Pd3 trigonal bipyramids, and faces with eight equivalent TmSb2Pd3 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 0–49°. All Tm–Pd bond lengths are 2.96 Å. Both Tm–Sb bond lengths are 3.41 Å. In the second Tm site, Tm is bonded to three equivalent Pd and two equivalent Sb atoms to form distorted TmSb2Pd3 trigonal bipyramids that share corners with four equivalent TmSb2Pd4 octahedra, corners with twelve equivalent TmSb2Pd3 trigonal bipyramids, edges with seven equivalent TmSb2Pd3 trigonal bipyramids, faces with two equivalent TmSb2Pd4 octahedra, and a faceface with one TmSb2Pd3 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 43–63°. There are one shorter (2.95 Å) and two longer (2.97 Å) Tm–Pd bond lengths. Both Tm–Sb bond lengths are 3.23 Å. Pd is bonded in a 8-coordinate geometry to eight Tm atoms. Sb is bonded in a 10-coordinate geometry to ten Tm atoms.

36 MATERIALS SCIENCE↗