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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on HoBiPd by Materials Project

HoPdBi is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Ho is bonded to four equivalent Pd and six equivalent Bi atoms to form a mixture of distorted corner and face-sharing HoBi6Pd4 tetrahedra. All Ho–Pd bond lengths are 2.91 Å. All Ho–Bi bond lengths are 3.36 Å. Pd is bonded in a body-centered cubic geometry to four equivalent Ho and four equivalent Bi atoms. All Pd–Bi bond lengths are 2.91 Å. Bi is bonded in a 10-coordinate geometry to six equivalent Ho and four equivalent Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho5Bi2Pd by Materials Project

Ho5PdBi2 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 Bi atoms. The Ho–Pd bond length is 2.86 Å. There are two shorter (3.21 Å) and two longer (3.22 Å) Ho–Bi bond lengths. In the second Ho site, Ho is bonded to one Pd and four equivalent Bi atoms to form distorted edge-sharing HoBi4Pd square pyramids. The Ho–Pd bond length is 2.97 Å. There are two shorter (3.17 Å) and two longer (3.19 Å) Ho–Bi bond lengths. In the third Ho site, Ho is bonded in a 5-coordinate geometry to one Pd and four equivalent Bi atoms. The Ho–Pd bond length is 2.86 Å. There are two shorter (3.25 Å) and two longer (3.28 Å) Ho–Bi bond lengths. In the fourth Ho site, Ho is bonded in a 2-coordinate geometry to two equivalent Pd and three equivalent Bi atoms. There are one shorter (2.91 Å) and one longer (2.97 Å) Ho–Pd bond lengths. There are a spread of Ho–Bi bond distances ranging from 3.33–3.59 Å. Pd is bonded in a 7-coordinate geometry to seven Ho atoms. Bi is bonded in a 9-coordinate geometry to nine Ho atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho5BiPd2 by Materials Project

Ho5Pd2Bi 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 Bi atoms to form distorted HoBi2Pd4 octahedra that share corners with six equivalent HoBi2Pd4 octahedra, corners with sixteen equivalent HoBi2Pd3 trigonal bipyramids, and faces with eight equivalent HoBi2Pd3 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 0–49°. All Ho–Pd bond lengths are 3.03 Å. Both Ho–Bi bond lengths are 3.45 Å. In the second Ho site, Ho is bonded to three equivalent Pd and two equivalent Bi atoms to form distorted HoBi2Pd3 trigonal bipyramids that share corners with four equivalent HoBi2Pd4 octahedra, corners with twelve equivalent HoBi2Pd3 trigonal bipyramids, edges with seven equivalent HoBi2Pd3 trigonal bipyramids, faces with two equivalent HoBi2Pd4 octahedra, and a faceface with one HoBi2Pd3 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 43–63°. All Ho–Pd bond lengths are 2.99 Å. Both Ho–Bi bond lengths are 3.31 Å. Pd is bonded in a 8-coordinate geometry to eight Ho atoms. Bi is bonded in a distorted q6 geometry to ten Ho atoms.

36 MATERIALS SCIENCE↗