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DOE OSTI2020

Materials Data on HoNiBi by Materials Project

HoNiBi 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 Bi atoms. All Ho–Ni bond lengths are 2.80 Å. All Ho–Bi bond lengths are 3.23 Å. Ni is bonded in a body-centered cubic geometry to four equivalent Ho and four equivalent Bi atoms. All Ni–Bi bond lengths are 2.80 Å. Bi is bonded in a distorted q6 geometry to six equivalent Ho and four equivalent Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho5NiBi2 by Materials Project

Ho5NiBi2 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 to one Ni and four equivalent Bi atoms to form a mixture of distorted corner, edge, and face-sharing HoNiBi4 trigonal bipyramids. The Ho–Ni bond length is 2.75 Å. There are two shorter (3.15 Å) and two longer (3.16 Å) Ho–Bi bond lengths. In the second Ho site, Ho is bonded in a 5-coordinate geometry to one Ni and four equivalent Bi atoms. The Ho–Ni bond length is 2.75 Å. There are two shorter (3.23 Å) and two longer (3.28 Å) Ho–Bi bond lengths. In the third Ho site, Ho is bonded to one Ni and four equivalent Bi atoms to form a mixture of distorted corner, edge, and face-sharing HoNiBi4 square pyramids. The Ho–Ni bond length is 2.99 Å. There are two shorter (3.12 Å) and two longer (3.14 Å) Ho–Bi bond lengths. In the fourth Ho site, Ho is bonded in a 4-coordinate geometry to two equivalent Ni and two equivalent Bi atoms. There are one shorter (2.77 Å) and one longer (2.83 Å) Ho–Ni bond lengths. There are one shorter (3.26 Å) and one longer (3.28 Å) Ho–Bi bond lengths. Ni is bonded to seven Ho atoms to form distorted edge-sharing NiHo7 pentagonal bipyramids. Bi is bonded in a 8-coordinate geometry to eight Ho atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho5Ni2Bi by Materials Project

Ho5Ni2Bi 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 Ni and two equivalent Bi atoms to form distorted HoNi4Bi2 octahedra that share corners with six equivalent HoNi4Bi2 octahedra, corners with sixteen equivalent HoNi3Bi2 trigonal bipyramids, and faces with eight equivalent HoNi3Bi2 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 0–51°. All Ho–Ni bond lengths are 3.00 Å. Both Ho–Bi bond lengths are 3.37 Å. In the second Ho site, Ho is bonded to three equivalent Ni and two equivalent Bi atoms to form distorted HoNi3Bi2 trigonal bipyramids that share corners with four equivalent HoNi4Bi2 octahedra, corners with twelve equivalent HoNi3Bi2 trigonal bipyramids, edges with seven equivalent HoNi3Bi2 trigonal bipyramids, faces with two equivalent HoNi4Bi2 octahedra, and a faceface with one HoNi3Bi2 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 42–62°. There are two shorter (2.86 Å) and one longer (2.94 Å) Ho–Ni bond lengths. Both Ho–Bi bond lengths are 3.29 Å. Ni 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↗