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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Ta3Co2Mo by Materials Project

Ta3MoCo2 is Khatyrkite-derived structured and crystallizes in the orthorhombic Fmm2 space group. The structure is three-dimensional. there are two inequivalent Ta sites. In the first Ta site, Ta is bonded in a 7-coordinate geometry to three equivalent Mo and four equivalent Co atoms. There are one shorter (2.70 Å) and two longer (2.92 Å) Ta–Mo bond lengths. All Ta–Co bond lengths are 2.61 Å. In the second Ta site, Ta is bonded in a 4-coordinate geometry to four equivalent Mo and four equivalent Co atoms. There are two shorter (3.13 Å) and two longer (3.23 Å) Ta–Mo bond lengths. All Ta–Co bond lengths are 2.58 Å. Mo is bonded in a 1-coordinate geometry to eleven Ta and four equivalent Co atoms. All Mo–Co bond lengths are 2.61 Å. Co is bonded in a 10-coordinate geometry to six Ta, two equivalent Mo, and two equivalent Co atoms. Both Co–Co bond lengths are 2.47 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TaCo6Mo by Materials Project

TaMoCo6 is beta Cu3Ti-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Ta is bonded to twelve Co atoms to form TaCo12 cuboctahedra that share corners with six equivalent TaCo12 cuboctahedra, corners with twelve equivalent CoTa2Co8Mo2 cuboctahedra, edges with eighteen CoTa2Co8Mo2 cuboctahedra, faces with two equivalent TaCo12 cuboctahedra, faces with six equivalent MoCo12 cuboctahedra, and faces with twelve CoTa2Co8Mo2 cuboctahedra. There are six shorter (2.59 Å) and six longer (2.60 Å) Ta–Co bond lengths. Mo is bonded to twelve Co atoms to form MoCo12 cuboctahedra that share corners with six equivalent MoCo12 cuboctahedra, corners with twelve CoTa2Co8Mo2 cuboctahedra, edges with eighteen CoTa2Co8Mo2 cuboctahedra, faces with two equivalent MoCo12 cuboctahedra, faces with six equivalent TaCo12 cuboctahedra, and faces with twelve CoTa2Co8Mo2 cuboctahedra. There are six shorter (2.58 Å) and six longer (2.59 Å) Mo–Co bond lengths. There are three inequivalent Co sites. In the first Co site, Co is bonded to two equivalent Ta, two equivalent Mo, and eight Co atoms to form distorted CoTa2Co8Mo2 cuboctahedra that share corners with four equivalent MoCo12 cuboctahedra, corners with fourteen CoTa2Co8Mo2 cuboctahedra, edges with two equivalent MoCo12 cuboctahedra, edges with four equivalent TaCo12 cuboctahedra, edges with twelve CoTa2Co8Mo2 cuboctahedra, faces with two equivalent TaCo12 cuboctahedra, faces with two equivalent MoCo12 cuboctahedra, and faces with sixteen CoTa2Co8Mo2 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.46–2.72 Å. In the second Co site, Co is bonded to two equivalent Ta, two equivalent Mo, and eight Co atoms to form distorted CoTa2Co8Mo2 cuboctahedra that share corners with four equivalent MoCo12 cuboctahedra, corners with fourteen CoTa2Co8Mo2 cuboctahedra, edges with two equivalent MoCo12 cuboctahedra, edges with four equivalent TaCo12 cuboctahedra, edges with twelve CoTa2Co8Mo2 cuboctahedra, faces with two equivalent TaCo12 cuboctahedra, faces with two equivalent MoCo12 cuboctahedra, and faces with sixteen CoTa2Co8Mo2 cuboctahedra. All Co–Co bond lengths are 2.52 Å. In the third Co site, Co is bonded to two equivalent Ta, two equivalent Mo, and eight Co atoms to form distorted CoTa2Co8Mo2 cuboctahedra that share corners with four equivalent TaCo12 cuboctahedra, corners with fourteen equivalent CoTa2Co8Mo2 cuboctahedra, edges with two equivalent TaCo12 cuboctahedra, edges with four equivalent MoCo12 cuboctahedra, edges with twelve CoTa2Co8Mo2 cuboctahedra, faces with two equivalent TaCo12 cuboctahedra, faces with two equivalent MoCo12 cuboctahedra, and faces with sixteen CoTa2Co8Mo2 cuboctahedra. There are two shorter (2.52 Å) and two longer (2.66 Å) Co–Co bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TaCo4Mo by Materials Project

TaMoCo4 is Hexagonal Laves-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Ta is bonded in a 10-coordinate geometry to one Mo and twelve Co atoms. The Ta–Mo bond length is 2.84 Å. There are a spread of Ta–Co bond distances ranging from 2.72–2.85 Å. Mo is bonded in a 1-coordinate geometry to one Ta, three equivalent Mo, and twelve Co atoms. All Mo–Mo bond lengths are 2.86 Å. There are a spread of Mo–Co bond distances ranging from 2.71–2.79 Å. There are three inequivalent Co sites. In the first Co site, Co is bonded to six equivalent Mo and six equivalent Co atoms to form CoCo6Mo6 cuboctahedra that share corners with twelve equivalent CoTa3Co6Mo3 cuboctahedra, edges with six equivalent CoCo6Mo6 cuboctahedra, and faces with twenty CoTa6Co6 cuboctahedra. All Co–Co bond lengths are 2.37 Å. In the second Co site, Co is bonded to six equivalent Ta and six equivalent Co atoms to form CoTa6Co6 cuboctahedra that share corners with twelve equivalent CoTa3Co6Mo3 cuboctahedra, edges with six equivalent CoTa6Co6 cuboctahedra, and faces with twenty CoCo6Mo6 cuboctahedra. All Co–Co bond lengths are 2.37 Å. In the third Co site, Co is bonded to three equivalent Ta, three equivalent Mo, and six Co atoms to form CoTa3Co6Mo3 cuboctahedra that share corners with eighteen CoCo6Mo6 cuboctahedra, edges with six equivalent CoTa3Co6Mo3 cuboctahedra, and faces with eighteen CoCo6Mo6 cuboctahedra. There are two shorter (2.33 Å) and two longer (2.39 Å) Co–Co bond lengths.

36 MATERIALS SCIENCE↗