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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Ta6Co16Si7 by Materials Project

Ta6Co16Si7 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ta is bonded in a 12-coordinate geometry to eight Co and four equivalent Si atoms. There are four shorter (2.65 Å) and four longer (2.74 Å) Ta–Co bond lengths. All Ta–Si bond lengths are 2.84 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded in a 7-coordinate geometry to three equivalent Ta, six Co, and four Si atoms. There are three shorter (2.52 Å) and three longer (2.64 Å) Co–Co bond lengths. There are one shorter (2.29 Å) and three longer (2.46 Å) Co–Si bond lengths. In the second Co site, Co is bonded in a 12-coordinate geometry to three equivalent Ta, six Co, and three equivalent Si atoms. All Co–Co bond lengths are 2.65 Å. All Co–Si bond lengths are 2.28 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded in a body-centered cubic geometry to eight equivalent Co atoms. In the second Si site, Si is bonded to four equivalent Ta and eight Co atoms to form a mixture of face and corner-sharing SiTa4Co8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta2Co3Si by Materials Project

Ta2Co3Si is Hexagonal Laves-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ta is bonded in a 12-coordinate geometry to four equivalent Ta, nine equivalent Co, and three equivalent Si atoms. There are one shorter (2.88 Å) and three longer (2.94 Å) Ta–Ta bond lengths. There are three shorter (2.72 Å) and six longer (2.82 Å) Ta–Co bond lengths. All Ta–Si bond lengths are 2.84 Å. Co is bonded to six equivalent Ta, four equivalent Co, and two equivalent Si atoms to form CoTa6Co4Si2 cuboctahedra that share corners with four equivalent SiTa6Co6 cuboctahedra, corners with fourteen equivalent CoTa6Co4Si2 cuboctahedra, edges with six equivalent CoTa6Co4Si2 cuboctahedra, faces with six equivalent SiTa6Co6 cuboctahedra, and faces with twelve equivalent CoTa6Co4Si2 cuboctahedra. There are two shorter (2.39 Å) and two longer (2.47 Å) Co–Co bond lengths. Both Co–Si bond lengths are 2.37 Å. Si is bonded to six equivalent Ta and six equivalent Co atoms to form SiTa6Co6 cuboctahedra that share corners with twelve equivalent CoTa6Co4Si2 cuboctahedra, edges with six equivalent SiTa6Co6 cuboctahedra, faces with two equivalent SiTa6Co6 cuboctahedra, and faces with eighteen equivalent CoTa6Co4Si2 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta4Co4Si7 by Materials Project

Ta4Co4Si7 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Ta3+ sites. In the first Ta3+ site, Ta3+ is bonded to seven Si+2.86- atoms to form a mixture of edge, corner, and face-sharing TaSi7 pentagonal bipyramids. There are a spread of Ta–Si bond distances ranging from 2.64–2.82 Å. In the second Ta3+ site, Ta3+ is bonded to seven Si+2.86- atoms to form a mixture of edge, corner, and face-sharing TaSi7 pentagonal bipyramids. There are a spread of Ta–Si bond distances ranging from 2.63–2.83 Å. Co2+ is bonded in a 6-coordinate geometry to six Si+2.86- atoms. There are a spread of Co–Si bond distances ranging from 2.31–2.35 Å. There are four inequivalent Si+2.86- sites. In the first Si+2.86- site, Si+2.86- is bonded in a 6-coordinate geometry to one Ta3+, four equivalent Co2+, and one Si+2.86- atom. The Si–Si bond length is 2.37 Å. In the second Si+2.86- site, Si+2.86- is bonded in a 10-coordinate geometry to eight Ta3+ and two equivalent Si+2.86- atoms. There are one shorter (2.48 Å) and one longer (2.50 Å) Si–Si bond lengths. In the third Si+2.86- site, Si+2.86- is bonded in a 9-coordinate geometry to five Ta3+ and four equivalent Co2+ atoms. In the fourth Si+2.86- site, Si+2.86- is bonded in a 12-coordinate geometry to four Ta3+ and four equivalent Co2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta3Co8Si by Materials Project

Ta3Co8Si crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are three inequivalent Ta sites. In the first Ta site, Ta is bonded in a 9-coordinate geometry to one Ta, twelve Co, and three equivalent Si atoms. The Ta–Ta bond length is 2.86 Å. There are a spread of Ta–Co bond distances ranging from 2.72–2.79 Å. All Ta–Si bond lengths are 2.84 Å. In the second Ta site, Ta is bonded in a 12-coordinate geometry to four Ta and twelve Co atoms. All Ta–Ta bond lengths are 3.01 Å. There are a spread of Ta–Co bond distances ranging from 2.75–2.81 Å. In the third Ta site, Ta is bonded in a 10-coordinate geometry to three equivalent Ta, twelve Co, and one Si atom. There are a spread of Ta–Co bond distances ranging from 2.66–2.96 Å. The Ta–Si bond length is 2.81 Å. There are four inequivalent Co sites. In the first Co site, Co is bonded to three equivalent Ta, six Co, and three equivalent Si atoms to form CoTa3Co6Si3 cuboctahedra that share corners with twelve CoTa4Co6Si2 cuboctahedra, edges with six equivalent CoTa3Co6Si3 cuboctahedra, and faces with twenty CoTa6Co6 cuboctahedra. There are three shorter (2.35 Å) and three longer (2.37 Å) Co–Co bond lengths. All Co–Si bond lengths are 2.75 Å. In the second Co site, Co is bonded to six Ta and six Co atoms to form CoTa6Co6 cuboctahedra that share corners with twelve CoTa4Co6Si2 cuboctahedra, edges with six equivalent CoTa6Co6 cuboctahedra, and faces with twenty CoTa3Co6Si3 cuboctahedra. There are three shorter (2.36 Å) and three longer (2.39 Å) Co–Co bond lengths. In the third Co site, Co is bonded to four Ta, six Co, and two equivalent Si atoms to form distorted CoTa4Co6Si2 cuboctahedra that share corners with eighteen CoTa3Co6Si3 cuboctahedra, edges with six CoTa5Co6Si cuboctahedra, and faces with eighteen CoTa3Co6Si3 cuboctahedra. There are two shorter (2.35 Å) and two longer (2.39 Å) Co–Co bond lengths. Both Co–Si bond lengths are 2.86 Å. In the fourth Co site, Co is bonded to five Ta, six Co, and one Si atom to form CoTa5Co6Si cuboctahedra that share corners with eighteen CoTa3Co6Si3 cuboctahedra, edges with six CoTa5Co6Si cuboctahedra, and faces with eighteen CoTa3Co6Si3 cuboctahedra. There are two shorter (2.34 Å) and two longer (2.40 Å) Co–Co bond lengths. The Co–Si bond length is 2.60 Å. Si is bonded in a 4-coordinate geometry to four Ta and twelve Co atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta13Co40Si31 by Materials Project

Ta13Co40Si31 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. there are four inequivalent Ta sites. In the first Ta site, Ta is bonded in a 9-coordinate geometry to one Ta, nine Co, and seven Si atoms. The Ta–Ta bond length is 3.19 Å. There are a spread of Ta–Co bond distances ranging from 2.63–2.96 Å. There are a spread of Ta–Si bond distances ranging from 2.70–3.06 Å. In the second Ta site, Ta is bonded in a 7-coordinate geometry to ten Co and seven Si atoms. There are a spread of Ta–Co bond distances ranging from 2.68–2.90 Å. There are a spread of Ta–Si bond distances ranging from 2.65–2.95 Å. In the third Ta site, Ta is bonded in a 3-coordinate geometry to nine Co and six Si atoms. There are a spread of Ta–Co bond distances ranging from 2.66–2.81 Å. There are two shorter (2.68 Å) and four longer (2.75 Å) Ta–Si bond lengths. In the fourth Ta site, Ta is bonded in a distorted hexagonal planar geometry to six equivalent Co atoms. All Ta–Co bond lengths are 2.66 Å. There are eight inequivalent Co sites. In the first Co site, Co is bonded in a 6-coordinate geometry to four Ta, four equivalent Co, and four Si atoms. All Co–Co bond lengths are 2.65 Å. There are two shorter (2.27 Å) and two longer (2.34 Å) Co–Si bond lengths. In the second Co site, Co is bonded in a 9-coordinate geometry to three equivalent Ta and six equivalent Si atoms. All Co–Si bond lengths are 2.33 Å. In the third Co site, Co is bonded to three Ta, three Co, and six Si atoms to form distorted CoTa3Co3Si6 cuboctahedra that share a cornercorner with one CoTa3Co3Si6 cuboctahedra, corners with two equivalent SiTa3Co6Si3 cuboctahedra, edges with two equivalent CoTa3Co3Si6 cuboctahedra, faces with two equivalent SiTa3Co6Si3 cuboctahedra, and faces with four CoTa3Co3Si6 cuboctahedra. There are one shorter (2.48 Å) and two longer (2.53 Å) Co–Co bond lengths. There are a spread of Co–Si bond distances ranging from 2.37–2.62 Å. In the fourth Co site, Co is bonded in a 11-coordinate geometry to three Ta, four Co, and four Si atoms. There are a spread of Co–Co bond distances ranging from 2.54–2.69 Å. There are a spread of Co–Si bond distances ranging from 2.27–2.38 Å. In the fifth Co site, Co is bonded to four equivalent Ta, two equivalent Co, and six Si atoms to form distorted CoTa4Co2Si6 cuboctahedra that share edges with two equivalent SiTa3Co6Si3 cuboctahedra, faces with two equivalent SiTa3Co6Si3 cuboctahedra, and faces with four CoTa3Co3Si6 cuboctahedra. Both Co–Co bond lengths are 2.56 Å. There are a spread of Co–Si bond distances ranging from 2.30–2.40 Å. In the sixth Co site, Co is bonded in a 12-coordinate geometry to three Ta, four Co, and five Si atoms. The Co–Co bond length is 2.58 Å. There are a spread of Co–Si bond distances ranging from 2.31–2.45 Å. In the seventh Co site, Co is bonded in a 6-coordinate geometry to four equivalent Co and six Si atoms. There are a spread of Co–Si bond distances ranging from 2.29–2.44 Å. In the eighth Co site, Co is bonded in a 11-coordinate geometry to three Ta, three Co, and five Si atoms. Both Co–Co bond lengths are 2.64 Å. There are a spread of Co–Si bond distances ranging from 2.37–2.67 Å. There are eight inequivalent Si sites. In the first Si site, Si is bonded in a 10-coordinate geometry to two equivalent Ta and eight Co atoms. In the second Si site, Si is bonded in a 9-coordinate geometry to three Ta and six Co atoms. In the third Si site, Si is bonded in a distorted q6 geometry to three equivalent Ta and six equivalent Co atoms. In the fourth Si site, Si is bonded in a body-centered cubic geometry to two equivalent Ta and eight Co atoms. In the fifth Si site, Si is bonded to three Ta, six Co, and three Si atoms to form distorted SiTa3Co6Si3 cuboctahedra that share a cornercorner with one SiTa3Co6Si3 cuboctahedra, corners with two equivalent CoTa3Co3Si6 cuboctahedra, an edgeedge with one CoTa4Co2Si6 cuboctahedra, faces with two equivalent SiTa3Co6Si3 cuboctahedra, and faces with three CoTa3Co3Si6 cuboctahedra. There are two shorter (2.59 Å) and one longer (2.62 Å) Si–Si bond lengths. In the sixth Si site, Si is bonded in a 10-coordinate geometry to two equivalent Ta, six Co, and two equivalent Si atoms. Both Si–Si bond lengths are 2.49 Å. In the seventh Si site, Si is bonded in a 12-coordinate geometry to two equivalent Ta and six Co atoms. In the eighth Si site, Si is bonded in a 12-coordinate geometry to three Ta, seven Co, and two equivalent Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TaCo4Si by Materials Project

TaCo4Si is Frank-Kasper $\mu$ Phase-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Ta is bonded in a 7-coordinate geometry to twelve Co and one Si atom. There are a spread of Ta–Co bond distances ranging from 2.68–2.90 Å. The Ta–Si bond length is 2.67 Å. There are three inequivalent Co sites. In the first Co site, Co is bonded to six equivalent Ta and six equivalent Co atoms to form CoTa6Co6 cuboctahedra that share corners with twelve equivalent CoTa3Co6Si3 cuboctahedra, edges with six equivalent CoTa6Co6 cuboctahedra, and faces with twenty CoCo6Si6 cuboctahedra. All Co–Co bond lengths are 2.36 Å. In the second Co site, Co is bonded to six equivalent Co and six equivalent Si atoms to form CoCo6Si6 cuboctahedra that share corners with twelve equivalent CoTa3Co6Si3 cuboctahedra, edges with six equivalent CoCo6Si6 cuboctahedra, and faces with twenty CoTa6Co6 cuboctahedra. All Co–Co bond lengths are 2.28 Å. All Co–Si bond lengths are 2.76 Å. In the third Co site, Co is bonded to three equivalent Ta, six Co, and three equivalent Si atoms to form distorted CoTa3Co6Si3 cuboctahedra that share corners with eighteen CoTa6Co6 cuboctahedra, edges with six equivalent CoTa3Co6Si3 cuboctahedra, and faces with eighteen CoTa6Co6 cuboctahedra. There are two shorter (2.33 Å) and two longer (2.42 Å) Co–Co bond lengths. There are one shorter (2.55 Å) and two longer (2.78 Å) Co–Si bond lengths. Si is bonded in a 1-coordinate geometry to one Ta, twelve Co, and three equivalent Si atoms. All Si–Si bond lengths are 2.84 Å.

36 MATERIALS SCIENCE↗