DOI: 10.17188/1674538
title: Materials Data on TaAlNi by Materials Project

description: NiAlTa crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are four inequivalent Ta sites. In the first Ta site, Ta is bonded in a 12-coordinate geometry to four Ta, five Ni, and seven Al atoms. There are a spread of Ta–Ta bond distances ranging from 2.96–3.18 Å. There are three shorter (2.77 Å) and two longer (2.97 Å) Ta–Ni bond lengths. There are a spread of Ta–Al bond distances ranging from 2.89–2.97 Å. In the second Ta site, Ta is bonded in a 12-coordinate geometry to four Ta, seven Ni, and five Al atoms. There are one shorter (2.87 Å) and two longer (3.05 Å) Ta–Ta bond lengths. There are a spread of Ta–Ni bond distances ranging from 2.82–2.95 Å. There are a spread of Ta–Al bond distances ranging from 2.83–2.93 Å. In the third Ta site, Ta is bonded in a 12-coordinate geometry to four Ta, five Ni, and seven Al atoms. The Ta–Ta bond length is 3.18 Å. There are three shorter (2.77 Å) and two longer (2.97 Å) Ta–Ni bond lengths. There are a spread of Ta–Al bond distances ranging from 2.89–2.97 Å. In the fourth Ta site, Ta is bonded in a 12-coordinate geometry to four Ta, seven Ni, and five Al atoms. There are a spread of Ta–Ta bond distances ranging from 2.87–3.05 Å. There are a spread of Ta–Ni bond distances ranging from 2.82–2.95 Å. There are a spread of Ta–Al bond distances ranging from 2.83–2.93 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded to six Ta and six Al atoms to form distorted NiTa6Al6 cuboctahedra that share corners with four equivalent AlTa6Al2Ni4 cuboctahedra, corners with fourteen NiTa6Al6 cuboctahedra, edges with six NiTa6Al6 cuboctahedra, faces with four equivalent NiTa6Al2Ni4 cuboctahedra, and faces with fourteen AlTa6Al2Ni4 cuboctahedra. There are a spread of Ni–Al bond distances ranging from 2.41–2.51 Å. In the second Ni site, Ni is bonded to six Ta, four Ni, and two equivalent Al atoms to form distorted NiTa6Al2Ni4 cuboctahedra that share corners with eight NiTa6Al6 cuboctahedra, corners with ten AlTa6Al2Ni4 cuboctahedra, edges with two equivalent NiTa6Al2Ni4 cuboctahedra, edges with four equivalent AlTa6Al4Ni2 cuboctahedra, faces with eight AlTa6Al2Ni4 cuboctahedra, and faces with ten NiTa6Al6 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.38–2.60 Å. Both Ni–Al bond lengths are 2.40 Å. In the third Ni site, Ni is bonded to six Ta, four equivalent Ni, and two equivalent Al atoms to form distorted NiTa6Al2Ni4 cuboctahedra that share corners with six NiTa6Al6 cuboctahedra, corners with twelve AlTa6Al2Ni4 cuboctahedra, edges with six NiTa6Al6 cuboctahedra, faces with eight equivalent NiTa6Al2Ni4 cuboctahedra, and faces with ten AlTa6Al2Ni4 cuboctahedra. Both Ni–Al bond lengths are 2.43 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded to six Ta, four Ni, and two equivalent Al atoms to form distorted AlTa6Al2Ni4 cuboctahedra that share corners with four equivalent AlTa6Al4Ni2 cuboctahedra, corners with eight NiTa6Al6 cuboctahedra, edges with six equivalent AlTa6Al2Ni4 cuboctahedra, faces with eight AlTa6Al2Ni4 cuboctahedra, and faces with twelve NiTa6Al6 cuboctahedra. Both Al–Al bond lengths are 2.60 Å. In the second Al site, Al is bonded to six Ta, two equivalent Ni, and four Al atoms to form distorted AlTa6Al4Ni2 cuboctahedra that share corners with eight AlTa6Al2Ni4 cuboctahedra, corners with ten NiTa6Al2Ni4 cuboctahedra, edges with two equivalent AlTa6Al4Ni2 cuboctahedra, edges with four equivalent NiTa6Al2Ni4 cuboctahedra, faces with eight NiTa6Al6 cuboctahedra, and faces with ten AlTa6Al2Ni4 cuboctahedra. There are one shorter (2.43 Å) and one longer (2.58 Å) Al–Al bond lengths.