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DOE OSTI2020

Materials Data on Ho5Ni2Sb by Materials Project

Ho5Ni2Sb 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 three equivalent Ni and two equivalent Sb atoms to form distorted HoNi3Sb2 trigonal bipyramids that share corners with four equivalent HoNi4Sb2 octahedra, corners with twelve equivalent HoNi3Sb2 trigonal bipyramids, edges with seven equivalent HoNi3Sb2 trigonal bipyramids, faces with two equivalent HoNi4Sb2 octahedra, and a faceface with one HoNi3Sb2 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 42–62°. There are two shorter (2.86 Å) and one longer (2.92 Å) Ho–Ni bond lengths. Both Ho–Sb bond lengths are 3.23 Å. In the second Ho site, Ho is bonded to four equivalent Ni and two equivalent Sb atoms to form distorted HoNi4Sb2 octahedra that share corners with six equivalent HoNi4Sb2 octahedra, corners with sixteen equivalent HoNi3Sb2 trigonal bipyramids, and faces with eight equivalent HoNi3Sb2 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 0–51°. All Ho–Ni bond lengths are 2.97 Å. Both Ho–Sb bond lengths are 3.34 Å. Ni is bonded in a 9-coordinate geometry to eight Ho atoms. Sb is bonded in a distorted q6 geometry to ten Ho atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HoNiSb by Materials Project

HoNiSb 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 four equivalent Ni and six equivalent Sb atoms. All Ho–Ni bond lengths are 2.74 Å. All Ho–Sb bond lengths are 3.17 Å. Ni is bonded in a body-centered cubic geometry to four equivalent Ho and four equivalent Sb atoms. All Ni–Sb bond lengths are 2.74 Å. Sb is bonded in a distorted q6 geometry to six equivalent Ho and four equivalent Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho5NiSb2 by Materials Project

Ho5NiSb2 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 two equivalent Ni and three equivalent Sb atoms. There are one shorter (2.76 Å) and one longer (2.93 Å) Ho–Ni bond lengths. There are a spread of Ho–Sb bond distances ranging from 3.28–3.49 Å. In the second Ho site, Ho is bonded to one Ni and four equivalent Sb atoms to form a mixture of distorted edge and corner-sharing HoNiSb4 trigonal bipyramids. The Ho–Ni bond length is 2.75 Å. There are two shorter (3.17 Å) and two longer (3.20 Å) Ho–Sb bond lengths. In the third Ho site, Ho is bonded to one Ni and four equivalent Sb atoms to form a mixture of distorted edge, corner, and face-sharing HoNiSb4 trigonal bipyramids. The Ho–Ni bond length is 2.76 Å. There are two shorter (3.14 Å) and two longer (3.15 Å) Ho–Sb bond lengths. In the fourth Ho site, Ho is bonded to one Ni and four equivalent Sb atoms to form a mixture of distorted edge, corner, and face-sharing HoNiSb4 square pyramids. The Ho–Ni bond length is 2.94 Å. All Ho–Sb bond lengths are 3.10 Å. Ni is bonded to seven Ho atoms to form distorted edge-sharing NiHo7 pentagonal bipyramids. Sb is bonded in a 9-coordinate geometry to nine Ho atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HoNiSb2 by Materials Project

HoNiSb2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Ho3+ is bonded in a 8-coordinate geometry to eight Sb+2.50- atoms. There are four shorter (3.21 Å) and four longer (3.28 Å) Ho–Sb bond lengths. Ni2+ is bonded to four equivalent Sb+2.50- atoms to form a mixture of corner and edge-sharing NiSb4 tetrahedra. All Ni–Sb bond lengths are 2.56 Å. There are two inequivalent Sb+2.50- sites. In the first Sb+2.50- site, Sb+2.50- is bonded in a 8-coordinate geometry to four equivalent Ho3+ and four equivalent Sb+2.50- atoms. All Sb–Sb bond lengths are 3.09 Å. In the second Sb+2.50- site, Sb+2.50- is bonded in a 8-coordinate geometry to four equivalent Ho3+ and four equivalent Ni2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho2NiSb4 by Materials Project

Ho2NiSb4 crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. Ho3+ is bonded in a 9-coordinate geometry to nine Sb2- atoms. There are a spread of Ho–Sb bond distances ranging from 3.20–3.39 Å. Ni2+ is bonded to four equivalent Sb2- atoms to form corner-sharing NiSb4 tetrahedra. All Ni–Sb bond lengths are 2.47 Å. There are two inequivalent Sb2- sites. In the first Sb2- site, Sb2- is bonded in a 8-coordinate geometry to four equivalent Ho3+ and four equivalent Sb2- atoms. All Sb–Sb bond lengths are 3.05 Å. In the second Sb2- site, Sb2- is bonded in a 2-coordinate geometry to five equivalent Ho3+ and two equivalent Ni2+ atoms.

36 MATERIALS SCIENCE↗