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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Ta6Si7Ni16 by Materials Project

Ta6Ni16Si7 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ta is bonded in a 12-coordinate geometry to eight Ni and four equivalent Si atoms. There are four shorter (2.69 Å) and four longer (2.75 Å) Ta–Ni bond lengths. All Ta–Si bond lengths are 2.86 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Ta, six Ni, and three equivalent Si atoms. There are three shorter (2.56 Å) and three longer (2.63 Å) Ni–Ni bond lengths. All Ni–Si bond lengths are 2.29 Å. In the second Ni site, Ni is bonded in a 7-coordinate geometry to three equivalent Ta, six Ni, and four Si atoms. All Ni–Ni bond lengths are 2.62 Å. There are one shorter (2.27 Å) and three longer (2.49 Å) Ni–Si bond lengths. There are two inequivalent Si sites. In the first Si site, Si is bonded in a body-centered cubic geometry to eight equivalent Ni atoms. In the second Si site, Si is bonded to four equivalent Ta and eight Ni atoms to form a mixture of corner and face-sharing SiTa4Ni8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta3SiNi2 by Materials Project

Ta3Ni2Si crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Ta is bonded in a 6-coordinate geometry to four equivalent Ni and two equivalent Si atoms. There are two shorter (2.67 Å) and two longer (2.74 Å) Ta–Ni bond lengths. Both Ta–Si bond lengths are 2.76 Å. Ni is bonded in a 12-coordinate geometry to six equivalent Ta, three equivalent Ni, and three equivalent Si atoms. All Ni–Ni bond lengths are 2.63 Å. All Ni–Si bond lengths are 2.42 Å. Si is bonded to six equivalent Ta and six equivalent Ni atoms to form face-sharing SiTa6Ni6 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TaSiNi by Materials Project

Ni(Ta)Si crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ta3+ is bonded to five equivalent Si4- atoms to form distorted TaSi5 trigonal bipyramids that share corners with eight equivalent NiSi4 tetrahedra, corners with eight equivalent TaSi5 trigonal bipyramids, edges with six equivalent NiSi4 tetrahedra, and edges with six equivalent TaSi5 trigonal bipyramids. There are a spread of Ta–Si bond distances ranging from 2.63–2.66 Å. Ni1+ is bonded to four equivalent Si4- atoms to form NiSi4 tetrahedra that share corners with eight equivalent NiSi4 tetrahedra, corners with eight equivalent TaSi5 trigonal bipyramids, edges with two equivalent NiSi4 tetrahedra, and edges with six equivalent TaSi5 trigonal bipyramids. There are a spread of Ni–Si bond distances ranging from 2.30–2.36 Å. Si4- is bonded in a 9-coordinate geometry to five equivalent Ta3+ and four equivalent Ni1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta3SiNi8 by Materials Project

Ta3Ni8Si 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 twelve Ni and three equivalent Si atoms. There are a spread of Ta–Ni bond distances ranging from 2.71–2.82 Å. All Ta–Si bond lengths are 2.84 Å. In the second Ta site, Ta is bonded in a 12-coordinate geometry to twelve Ni atoms. There are a spread of Ta–Ni bond distances ranging from 2.74–2.79 Å. In the third Ta site, Ta is bonded in a 6-coordinate geometry to twelve Ni and one Si atom. There are a spread of Ta–Ni bond distances ranging from 2.69–2.92 Å. The Ta–Si bond length is 2.91 Å. There are four inequivalent Ni sites. In the first Ni site, Ni is bonded to three equivalent Ta, six Ni, and three equivalent Si atoms to form NiTa3Si3Ni6 cuboctahedra that share corners with twelve NiTa4Si2Ni6 cuboctahedra, edges with six equivalent NiTa3Si3Ni6 cuboctahedra, and faces with twenty NiTa6Ni6 cuboctahedra. There are three shorter (2.37 Å) and three longer (2.39 Å) Ni–Ni bond lengths. All Ni–Si bond lengths are 2.76 Å. In the second Ni site, Ni is bonded to six Ta and six Ni atoms to form NiTa6Ni6 cuboctahedra that share corners with twelve NiTa5SiNi6 cuboctahedra, edges with six equivalent NiTa6Ni6 cuboctahedra, and faces with twenty NiTa3Si3Ni6 cuboctahedra. There are three shorter (2.36 Å) and three longer (2.38 Å) Ni–Ni bond lengths. In the third Ni site, Ni is bonded to four Ta, six Ni, and two equivalent Si atoms to form distorted NiTa4Si2Ni6 cuboctahedra that share corners with eighteen NiTa3Si3Ni6 cuboctahedra, edges with six NiTa4Si2Ni6 cuboctahedra, and faces with eighteen NiTa3Si3Ni6 cuboctahedra. There are two shorter (2.34 Å) and two longer (2.42 Å) Ni–Ni bond lengths. Both Ni–Si bond lengths are 2.91 Å. In the fourth Ni site, Ni is bonded to five Ta, six Ni, and one Si atom to form NiTa5SiNi6 cuboctahedra that share corners with eighteen NiTa3Si3Ni6 cuboctahedra, edges with six NiTa4Si2Ni6 cuboctahedra, and faces with eighteen NiTa3Si3Ni6 cuboctahedra. There are two shorter (2.33 Å) and two longer (2.44 Å) Ni–Ni bond lengths. The Ni–Si bond length is 2.56 Å. Si is bonded in a 10-coordinate geometry to four Ta and twelve Ni atoms.

36 MATERIALS SCIENCE↗