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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on HoSbPd by Materials Project

HoPdSb is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Ho is bonded in a 4-coordinate geometry to six equivalent Pd and four equivalent Sb atoms. All Ho–Pd bond lengths are 3.37 Å. All Ho–Sb bond lengths are 2.91 Å. Pd is bonded in a distorted q6 geometry to six equivalent Ho and four equivalent Sb atoms. All Pd–Sb bond lengths are 2.91 Å. Sb is bonded in a body-centered cubic geometry to four equivalent Ho and four equivalent Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HoSbPd2 by Materials Project

HoPd2Sb is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ho is bonded in a distorted body-centered cubic geometry to eight equivalent Pd and six equivalent Sb atoms. All Ho–Pd bond lengths are 2.95 Å. All Ho–Sb bond lengths are 3.40 Å. Pd is bonded in a distorted body-centered cubic geometry to four equivalent Ho and four equivalent Sb atoms. All Pd–Sb bond lengths are 2.95 Å. Sb is bonded in a 8-coordinate geometry to six equivalent Ho and eight equivalent Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho5Sb2Pd by Materials Project

Ho5PdSb2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are four inequivalent Ho sites. In the first Ho site, Ho is bonded in a 5-coordinate geometry to one Pd and four equivalent Sb atoms. The Ho–Pd bond length is 2.87 Å. There are two shorter (3.15 Å) and two longer (3.16 Å) Ho–Sb bond lengths. In the second Ho site, Ho is bonded to one Pd and four equivalent Sb atoms to form a mixture of distorted edge and corner-sharing HoSb4Pd square pyramids. The Ho–Pd bond length is 2.99 Å. There are two shorter (3.12 Å) and two longer (3.13 Å) Ho–Sb bond lengths. In the third Ho site, Ho is bonded to one Pd and four equivalent Sb atoms to form a mixture of distorted edge and corner-sharing HoSb4Pd trigonal bipyramids. The Ho–Pd bond length is 2.86 Å. There are two shorter (3.19 Å) and two longer (3.21 Å) Ho–Sb bond lengths. In the fourth Ho site, Ho is bonded in a 2-coordinate geometry to two equivalent Pd and three equivalent Sb atoms. There are one shorter (2.84 Å) and one longer (2.96 Å) Ho–Pd bond lengths. There are a spread of Ho–Sb bond distances ranging from 3.30–3.56 Å. Pd is bonded in a 7-coordinate geometry to seven Ho atoms. Sb is bonded in a 9-coordinate geometry to nine Ho atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho5SbPd2 by Materials Project

Ho5Pd2Sb crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Ho sites. In the first Ho site, Ho is bonded to four equivalent Pd and two equivalent Sb atoms to form distorted HoSb2Pd4 octahedra that share corners with six equivalent HoSb2Pd4 octahedra, corners with sixteen equivalent HoSb2Pd3 trigonal bipyramids, and faces with eight equivalent HoSb2Pd3 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 0–49°. All Ho–Pd bond lengths are 3.00 Å. Both Ho–Sb bond lengths are 3.41 Å. In the second Ho site, Ho is bonded to three equivalent Pd and two equivalent Sb atoms to form distorted HoSb2Pd3 trigonal bipyramids that share corners with four equivalent HoSb2Pd4 octahedra, corners with twelve equivalent HoSb2Pd3 trigonal bipyramids, edges with seven equivalent HoSb2Pd3 trigonal bipyramids, faces with two equivalent HoSb2Pd4 octahedra, and a faceface with one HoSb2Pd3 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 43–63°. There are one shorter (2.97 Å) and two longer (2.99 Å) Ho–Pd bond lengths. Both Ho–Sb bond lengths are 3.26 Å. Pd is bonded in a 8-coordinate geometry to eight Ho atoms. Sb is bonded in a distorted q6 geometry to ten Ho atoms.

36 MATERIALS SCIENCE↗