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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on TaCo3 by Materials Project

Co3Ta is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ta is bonded to twelve equivalent Co atoms to form TaCo12 cuboctahedra that share corners with twelve equivalent TaCo12 cuboctahedra, edges with twenty-four equivalent CoTa4Co8 cuboctahedra, faces with six equivalent TaCo12 cuboctahedra, and faces with twelve equivalent CoTa4Co8 cuboctahedra. All Ta–Co bond lengths are 2.57 Å. Co is bonded to four equivalent Ta and eight equivalent Co atoms to form CoTa4Co8 cuboctahedra that share corners with twelve equivalent CoTa4Co8 cuboctahedra, edges with eight equivalent TaCo12 cuboctahedra, edges with sixteen equivalent CoTa4Co8 cuboctahedra, faces with four equivalent TaCo12 cuboctahedra, and faces with fourteen equivalent CoTa4Co8 cuboctahedra. All Co–Co bond lengths are 2.57 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TaCo3 by Materials Project

Co3Ta is beta Cu3Ti-like structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Ta sites. In the first Ta site, Ta is bonded to twelve Co atoms to form TaCo12 cuboctahedra that share corners with six equivalent TaCo12 cuboctahedra, corners with twelve CoTa4Co8 cuboctahedra, edges with eighteen CoTa4Co8 cuboctahedra, faces with eight equivalent TaCo12 cuboctahedra, and faces with twelve CoTa4Co8 cuboctahedra. There are six shorter (2.58 Å) and six longer (2.60 Å) Ta–Co bond lengths. In the second Ta site, Ta is bonded to twelve Co atoms to form TaCo12 cuboctahedra that share corners with six CoTa4Co8 cuboctahedra, corners with nine equivalent TaCo12 cuboctahedra, edges with twenty-one CoTa4Co8 cuboctahedra, faces with seven TaCo12 cuboctahedra, and faces with twelve CoTa4Co8 cuboctahedra. There are a spread of Ta–Co bond distances ranging from 2.57–2.62 Å. There are nine inequivalent Co sites. In the first Co site, Co is bonded to four Ta and eight Co atoms to form CoTa4Co8 cuboctahedra that share corners with four equivalent TaCo12 cuboctahedra, corners with fourteen CoTa4Co8 cuboctahedra, edges with six TaCo12 cuboctahedra, edges with twelve CoTa4Co8 cuboctahedra, faces with four TaCo12 cuboctahedra, and faces with sixteen CoTa4Co8 cuboctahedra. There are four shorter (2.52 Å) and four longer (2.58 Å) Co–Co bond lengths. In the second Co site, Co is bonded to four Ta and eight Co atoms to form CoTa4Co8 cuboctahedra that share corners with four equivalent TaCo12 cuboctahedra, corners with fourteen CoTa4Co8 cuboctahedra, edges with six TaCo12 cuboctahedra, edges with twelve CoTa4Co8 cuboctahedra, faces with four TaCo12 cuboctahedra, and faces with sixteen CoTa4Co8 cuboctahedra. There are two shorter (2.58 Å) and two longer (2.62 Å) Co–Ta bond lengths. There are four shorter (2.52 Å) and two longer (2.58 Å) Co–Co bond lengths. In the third Co site, Co is bonded to four Ta and eight Co atoms to form distorted CoTa4Co8 cuboctahedra that share corners with two equivalent TaCo12 cuboctahedra, corners with thirteen CoTa4Co8 cuboctahedra, edges with seven TaCo12 cuboctahedra, edges with fourteen CoTa4Co8 cuboctahedra, faces with four TaCo12 cuboctahedra, and faces with fifteen CoTa4Co8 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.44–2.73 Å. In the fourth Co site, Co is bonded to four Ta and eight Co atoms to form distorted CoTa4Co8 cuboctahedra that share corners with two equivalent TaCo12 cuboctahedra, corners with thirteen CoTa4Co8 cuboctahedra, edges with seven TaCo12 cuboctahedra, edges with fourteen CoTa4Co8 cuboctahedra, faces with four TaCo12 cuboctahedra, and faces with fifteen CoTa4Co8 cuboctahedra. There are two shorter (2.52 Å) and one longer (2.55 Å) Co–Co bond lengths. In the fifth Co site, Co is bonded to four Ta and eight Co atoms to form distorted CoTa4Co8 cuboctahedra that share corners with two equivalent TaCo12 cuboctahedra, corners with thirteen CoTa4Co8 cuboctahedra, edges with seven TaCo12 cuboctahedra, edges with fourteen CoTa4Co8 cuboctahedra, faces with four TaCo12 cuboctahedra, and faces with fifteen CoTa4Co8 cuboctahedra. The Co–Ta bond length is 2.60 Å. There are a spread of Co–Co bond distances ranging from 2.44–2.73 Å. In the sixth Co site, Co is bonded to four Ta and eight Co atoms to form distorted CoTa4Co8 cuboctahedra that share corners with two equivalent TaCo12 cuboctahedra, corners with thirteen CoTa4Co8 cuboctahedra, edges with seven TaCo12 cuboctahedra, edges with fourteen CoTa4Co8 cuboctahedra, faces with four TaCo12 cuboctahedra, and faces with fifteen CoTa4Co8 cuboctahedra. In the seventh Co site, Co is bonded to four Ta and eight Co atoms to form CoTa4Co8 cuboctahedra that share corners with four equivalent TaCo12 cuboctahedra, corners with fourteen CoTa4Co8 cuboctahedra, edges with six TaCo12 cuboctahedra, edges with twelve CoTa4Co8 cuboctahedra, faces with four TaCo12 cuboctahedra, and faces with sixteen CoTa4Co8 cuboctahedra. There are two shorter (2.52 Å) and four longer (2.58 Å) Co–Co bond lengths. In the eighth Co site, Co is bonded to four Ta and eight Co atoms to form distorted CoTa4Co8 cuboctahedra that share corners with two equivalent TaCo12 cuboctahedra, corners with thirteen CoTa4Co8 cuboctahedra, edges with seven TaCo12 cuboctahedra, edges with fourteen CoTa4Co8 cuboctahedra, faces with four TaCo12 cuboctahedra, and faces with fifteen CoTa4Co8 cuboctahedra. There are one shorter (2.57 Å) and two longer (2.58 Å) Co–Ta bond lengths. There are a spread of Co–Co bond distances ranging from 2.44–2.73 Å. In the ninth Co site, Co is bonded to four Ta and eight Co atoms to form CoTa4Co8 cuboctahedra that share corners with four equivalent TaCo12 cuboctahedra, corners with fourteen CoTa4Co8 cuboctahedra, edges with six TaCo12 cuboctahedra, edges with twelve CoTa4Co8 cuboctahedra, faces with four TaCo12 cuboctahedra, and faces with sixteen CoTa4Co8 cuboctahedra. There are two shorter (2.58 Å) and two longer (2.62 Å) Co–Ta bond lengths. There are one shorter (2.52 Å) and four longer (2.58 Å) Co–Co bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TaCo3 by Materials Project

Co3Ta crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are three inequivalent Ta sites. In the first Ta site, Ta is bonded in a 12-coordinate geometry to four Ta and twelve Co atoms. There are one shorter (2.81 Å) and three longer (2.91 Å) Ta–Ta bond lengths. There are a spread of Ta–Co bond distances ranging from 2.74–2.81 Å. In the second Ta site, Ta is bonded in a 6-coordinate geometry to fifteen Co atoms. There are a spread of Ta–Co bond distances ranging from 2.65–2.88 Å. In the third Ta site, Ta is bonded in a 12-coordinate geometry to three equivalent Ta and twelve Co atoms. There are nine shorter (2.76 Å) and three longer (2.81 Å) Ta–Co bond lengths. There are six inequivalent Co sites. In the first Co site, Co is bonded to five Ta and seven Co atoms to form distorted CoTa5Co7 cuboctahedra that share corners with eighteen CoTa5Co7 cuboctahedra, edges with six CoTa2Co10 cuboctahedra, and faces with eighteen CoTa5Co7 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.29–2.82 Å. In the second Co site, Co is bonded to two equivalent Ta and ten Co atoms to form distorted CoTa2Co10 cuboctahedra that share corners with eighteen CoTa3Co9 cuboctahedra, edges with six CoTa2Co10 cuboctahedra, and faces with eighteen CoTa5Co7 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.35–2.70 Å. In the third Co site, Co is bonded to six Ta and six Co atoms to form CoTa6Co6 cuboctahedra that share corners with eighteen CoTa6Co6 cuboctahedra, edges with six CoTa5Co7 cuboctahedra, and faces with eighteen CoTa5Co7 cuboctahedra. There are four shorter (2.35 Å) and two longer (2.40 Å) Co–Co bond lengths. In the fourth Co site, Co is bonded to three equivalent Ta and nine Co atoms to form distorted CoTa3Co9 cuboctahedra that share corners with fifteen CoTa5Co7 cuboctahedra, edges with six equivalent CoTa3Co9 cuboctahedra, and faces with nineteen CoTa5Co7 cuboctahedra. All Co–Co bond lengths are 2.79 Å. In the fifth Co site, Co is bonded to six Ta and six Co atoms to form CoTa6Co6 cuboctahedra that share corners with fifteen CoTa5Co7 cuboctahedra, edges with six equivalent CoTa6Co6 cuboctahedra, and faces with nineteen CoTa5Co7 cuboctahedra. In the sixth Co site, Co is bonded in a 3-coordinate geometry to three equivalent Ta and thirteen Co atoms. The Co–Co bond length is 2.66 Å.

36 MATERIALS SCIENCE↗