Materials Data on TmAlNi by Materials Project

Abstract

Tm(NiAl) crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Tm sites. In the first Tm site, Tm is bonded in a 12-coordinate geometry to three equivalent Tm, five Ni, and seven Al atoms. There are two shorter (3.21 Å) and one longer (3.23 Å) Tm–Tm bond lengths. There are three shorter (2.90 Å) and two longer (3.19 Å) Tm–Ni bond lengths. There are a spread of Tm–Al bond distances ranging from 3.09–3.18 Å. In the second Tm site, Tm is bonded in a 12-coordinate geometry to four Tm, seven Ni, and five Al atoms. The Tm–Tm bond length is 2.97 Å. There are a spread of Tm–Ni bond distances ranging from 3.01–3.11 Å. There are a spread of Tm–Al bond distances ranging from 3.01–3.15 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded to six Tm and six Al atoms to form NiTm6Al6 cuboctahedra that share corners with four equivalent AlTm6Al2Ni4 cuboctahedra, corners with fourteen NiTm6Al6 cuboctahedra, edges with six NiTm6Al6 cuboctahedra, faces with four equivalent NiTm6Al2Ni4 cuboctahedra, and faces with fourteen AlTm6Al2Ni4 cuboctahedra. There are a spread of Ni–Al bond distances ranging from 2.60–2.68 Å. In the second Ni site, Ni is bonded to six Tm, four Ni, and two equivalent Al atoms to form distorted NiTm6Al2Ni4 cuboctahedra that share corners with eight NiTm6Al6 cuboctahedra, corners with ten AlTm6Al2Ni4 cuboctahedra, edges with two equivalent NiTm6Al2Ni4 cuboctahedra, edges with four equivalent AlTm6Al4Ni2 cuboctahedra, faces with eight AlTm6Al2Ni4 cuboctahedra, and faces with ten NiTm6Al6 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.61–2.73 Å. Both Ni–Al bond lengths are 2.52 Å. In the third Ni site, Ni is bonded to six Tm, four equivalent Ni, and two equivalent Al atoms to form distorted NiTm6Al2Ni4 cuboctahedra that share corners with six NiTm6Al6 cuboctahedra, corners with twelve AlTm6Al2Ni4 cuboctahedra, edges with six NiTm6Al6 cuboctahedra, faces with eight equivalent NiTm6Al2Ni4 cuboctahedra, and faces with ten AlTm6Al2Ni4 cuboctahedra. Both Ni–Al bond lengths are 2.53 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded to six Tm, four Ni, and two equivalent Al atoms to form distorted AlTm6Al2Ni4 cuboctahedra that share corners with four equivalent AlTm6Al4Ni2 cuboctahedra, corners with eight NiTm6Al6 cuboctahedra, edges with six equivalent AlTm6Al2Ni4 cuboctahedra, faces with eight AlTm6Al2Ni4 cuboctahedra, and faces with twelve NiTm6Al6 cuboctahedra. Both Al–Al bond lengths are 2.73 Å. In the second Al site, Al is bonded to six Tm, two equivalent Ni, and four Al atoms to form distorted AlTm6Al4Ni2 cuboctahedra that share corners with eight AlTm6Al2Ni4 cuboctahedra, corners with ten NiTm6Al2Ni4 cuboctahedra, edges with two equivalent AlTm6Al4Ni2 cuboctahedra, edges with four equivalent NiTm6Al2Ni4 cuboctahedra, faces with eight NiTm6Al6 cuboctahedra, and faces with ten AlTm6Al2Ni4 cuboctahedra. There are one shorter (2.63 Å) and one longer (2.72 Å) Al–Al bond lengths.