DOI: 10.17188/1652486
title: Materials Data on HoAlNi by Materials Project

description: HoNiAl crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Ho sites. In the first Ho site, Ho is bonded in a 12-coordinate geometry to three equivalent Ho, five Ni, and seven Al atoms. There are one shorter (3.15 Å) and two longer (3.25 Å) Ho–Ho bond lengths. There are a spread of Ho–Ni bond distances ranging from 2.93–3.11 Å. There are a spread of Ho–Al bond distances ranging from 3.09–3.25 Å. In the second Ho site, Ho is bonded in a 12-coordinate geometry to four Ho, seven Ni, and five Al atoms. The Ho–Ho bond length is 3.15 Å. There are a spread of Ho–Ni bond distances ranging from 2.98–3.18 Å. There are a spread of Ho–Al bond distances ranging from 3.13–3.16 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded to six Ho, four Ni, and two equivalent Al atoms to form distorted NiHo6Al2Ni4 cuboctahedra that share corners with eight NiHo6Al2Ni4 cuboctahedra, corners with ten AlHo6Al4Ni2 cuboctahedra, edges with two equivalent NiHo6Al2Ni4 cuboctahedra, edges with four equivalent AlHo6Al4Ni2 cuboctahedra, faces with eight AlHo6Al4Ni2 cuboctahedra, and faces with ten NiHo6Al2Ni4 cuboctahedra. There are one shorter (2.64 Å) and three longer (2.76 Å) Ni–Ni bond lengths. There are one shorter (2.53 Å) and one longer (2.77 Å) Ni–Al bond lengths. In the second Ni site, Ni is bonded to six Ho, two equivalent Ni, and four Al atoms to form distorted NiHo6Al4Ni2 cuboctahedra that share corners with four equivalent NiHo6Al2Ni4 cuboctahedra, corners with eight AlHo6Al4Ni2 cuboctahedra, edges with six equivalent NiHo6Al4Ni2 cuboctahedra, faces with eight NiHo6Al2Ni4 cuboctahedra, and faces with twelve AlHo6Al4Ni2 cuboctahedra. There are three shorter (2.57 Å) and one longer (2.58 Å) Ni–Al bond lengths. There are three inequivalent Al sites. In the first Al site, Al is bonded to six Ho, two equivalent Ni, and four equivalent Al atoms to form distorted AlHo6Al4Ni2 cuboctahedra that share corners with six AlHo6Al4Ni2 cuboctahedra, corners with twelve NiHo6Al2Ni4 cuboctahedra, edges with six AlHo6Al4Ni2 cuboctahedra, faces with eight equivalent AlHo6Al4Ni2 cuboctahedra, and faces with ten NiHo6Al2Ni4 cuboctahedra. There are two shorter (2.64 Å) and two longer (2.65 Å) Al–Al bond lengths. In the second Al site, Al is bonded to six Ho, two equivalent Ni, and four Al atoms to form distorted AlHo6Al4Ni2 cuboctahedra that share corners with eight AlHo6Al4Ni2 cuboctahedra, corners with ten NiHo6Al2Ni4 cuboctahedra, edges with two equivalent AlHo6Al4Ni2 cuboctahedra, edges with four equivalent NiHo6Al2Ni4 cuboctahedra, faces with eight NiHo6Al2Ni4 cuboctahedra, and faces with ten AlHo6Al4Ni2 cuboctahedra. There are one shorter (2.68 Å) and one longer (2.72 Å) Al–Al bond lengths. In the third Al site, Al is bonded to six Ho and six Ni atoms to form distorted AlHo6Ni6 cuboctahedra that share corners with four equivalent NiHo6Al4Ni2 cuboctahedra, corners with fourteen AlHo6Al4Ni2 cuboctahedra, edges with six AlHo6Al4Ni2 cuboctahedra, faces with four equivalent AlHo6Al4Ni2 cuboctahedra, and faces with fourteen NiHo6Al2Ni4 cuboctahedra.