DOI: 10.17188/1736628
title: Materials Data on Ta19(Ni9Mo)2 by Materials Project

description: Ta19(MoNi9)2 is Frank-Kasper $\mu$ Phase-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are ten inequivalent Ta sites. In the first Ta site, Ta is bonded in a 6-coordinate geometry to four Ta, three equivalent Mo, and nine Ni atoms. There are one shorter (2.84 Å) and three longer (2.92 Å) Ta–Ta bond lengths. All Ta–Mo bond lengths are 2.86 Å. There are three shorter (2.82 Å) and six longer (3.03 Å) Ta–Ni bond lengths. In the second Ta site, Ta is bonded in a 6-coordinate geometry to four Ta, three equivalent Mo, and nine Ni atoms. The Ta–Ta bond length is 2.85 Å. All Ta–Mo bond lengths are 2.86 Å. There are three shorter (2.82 Å) and six longer (3.03 Å) Ta–Ni bond lengths. In the third Ta site, Ta is bonded in a 9-coordinate geometry to seven Ta and nine equivalent Ni atoms. There are a spread of Ta–Ta bond distances ranging from 2.85–2.92 Å. There are three shorter (2.82 Å) and six longer (3.04 Å) Ta–Ni bond lengths. In the fourth Ta site, Ta is bonded in a 6-coordinate geometry to eight Ta and six equivalent Ni atoms. There are a spread of Ta–Ta bond distances ranging from 2.66–3.16 Å. All Ta–Ni bond lengths are 2.68 Å. In the fifth Ta site, Ta is bonded in a 6-coordinate geometry to eight Ta and six equivalent Ni atoms. There are a spread of Ta–Ta bond distances ranging from 2.66–3.17 Å. All Ta–Ni bond lengths are 2.68 Å. In the sixth Ta site, Ta is bonded in a 6-coordinate geometry to eight Ta and six equivalent Ni atoms. There are three shorter (3.11 Å) and three longer (3.16 Å) Ta–Ta bond lengths. All Ta–Ni bond lengths are 2.68 Å. In the seventh Ta site, Ta is bonded in a 6-coordinate geometry to six Ta and six Ni atoms. There are three shorter (2.74 Å) and three longer (2.83 Å) Ta–Ni bond lengths. In the eighth Ta site, Ta is bonded in a 6-coordinate geometry to six equivalent Ta and six equivalent Ni atoms. There are three shorter (2.73 Å) and three longer (2.85 Å) Ta–Ni bond lengths. In the ninth Ta site, Ta is bonded in a 6-coordinate geometry to six Ta and six Ni atoms. There are three shorter (2.75 Å) and three longer (2.84 Å) Ta–Ni bond lengths. In the tenth Ta site, Ta is bonded to six equivalent Ta and six equivalent Ni atoms to form distorted TaTa6Ni6 cuboctahedra that share corners with twelve equivalent NiTa8Ni4 cuboctahedra, edges with six equivalent TaTa6Ni6 cuboctahedra, and faces with eighteen equivalent NiTa8Ni4 cuboctahedra. All Ta–Ni bond lengths are 2.56 Å. Mo is bonded to six Ta and six Ni atoms to form MoTa6Ni6 cuboctahedra that share corners with twelve NiTa7Ni4Mo cuboctahedra, edges with six equivalent MoTa6Ni6 cuboctahedra, and faces with eighteen NiTa7Ni4Mo cuboctahedra. All Mo–Ni bond lengths are 2.55 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded to eight Ta and four equivalent Ni atoms to form distorted NiTa8Ni4 cuboctahedra that share corners with two equivalent TaTa6Ni6 cuboctahedra, corners with thirteen NiTa8Ni4 cuboctahedra, edges with five NiTa8Ni4 cuboctahedra, faces with three equivalent TaTa6Ni6 cuboctahedra, and faces with ten equivalent NiTa8Ni4 cuboctahedra. There are two shorter (2.42 Å) and two longer (2.50 Å) Ni–Ni bond lengths. In the second Ni site, Ni is bonded to seven Ta, one Mo, and four equivalent Ni atoms to form distorted NiTa7Ni4Mo cuboctahedra that share corners with two equivalent MoTa6Ni6 cuboctahedra, corners with thirteen NiTa7Ni4Mo cuboctahedra, edges with five NiTa7Ni4Mo cuboctahedra, faces with three equivalent MoTa6Ni6 cuboctahedra, and faces with ten NiTa7Ni4Mo cuboctahedra. There are two shorter (2.44 Å) and two longer (2.48 Å) Ni–Ni bond lengths. In the third Ni site, Ni is bonded to seven Ta, one Mo, and four equivalent Ni atoms to form distorted NiTa7Ni4Mo cuboctahedra that share corners with two equivalent MoTa6Ni6 cuboctahedra, corners with thirteen NiTa8Ni4 cuboctahedra, edges with five NiTa8Ni4 cuboctahedra, faces with three equivalent MoTa6Ni6 cuboctahedra, and faces with ten NiTa7Ni4Mo cuboctahedra. There are two shorter (2.44 Å) and two longer (2.48 Å) Ni–Ni bond lengths.