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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on TaNi2 by Materials Project

Ni2Ta is Titanium Disilicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ta is bonded in a distorted q6 geometry to ten equivalent Ni atoms. There are eight shorter (2.60 Å) and two longer (2.63 Å) Ta–Ni bond lengths. Ni is bonded in a 10-coordinate geometry to five equivalent Ta and five equivalent Ni atoms. There are four shorter (2.60 Å) and one longer (2.62 Å) Ni–Ni bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta2Ni by Materials Project

Ta2Ni is Khatyrkite structured and crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. Ta is bonded in a 4-coordinate geometry to four equivalent Ni atoms. All Ta–Ni bond lengths are 2.64 Å. Ni is bonded in a 10-coordinate geometry to eight equivalent Ta and two equivalent Ni atoms. Both Ni–Ni bond lengths are 2.44 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TaNi3 by Materials Project

Ni3Ta is beta Cu3Ti-like structured and crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Ta sites. In the first Ta site, Ta is bonded to twelve Ni atoms to form TaNi12 cuboctahedra that share corners with three TaNi12 cuboctahedra, corners with twelve NiTa4Ni8 cuboctahedra, edges with seven TaNi12 cuboctahedra, edges with fourteen NiTa4Ni8 cuboctahedra, faces with five TaNi12 cuboctahedra, and faces with fourteen NiTa4Ni8 cuboctahedra. There are a spread of Ta–Ni bond distances ranging from 2.56–2.64 Å. In the second Ta site, Ta is bonded to twelve Ni atoms to form TaNi12 cuboctahedra that share corners with three TaNi12 cuboctahedra, corners with twelve NiTa4Ni8 cuboctahedra, edges with seven TaNi12 cuboctahedra, edges with fourteen NiTa4Ni8 cuboctahedra, faces with five TaNi12 cuboctahedra, and faces with fourteen NiTa4Ni8 cuboctahedra. There are a spread of Ta–Ni bond distances ranging from 2.56–2.62 Å. There are four inequivalent Ni sites. In the first Ni site, Ni is bonded to four Ta and eight Ni atoms to form distorted NiTa4Ni8 cuboctahedra that share corners with two equivalent TaNi12 cuboctahedra, corners with thirteen NiTa4Ni8 cuboctahedra, edges with seven TaNi12 cuboctahedra, edges with fourteen NiTa4Ni8 cuboctahedra, faces with four TaNi12 cuboctahedra, and faces with fifteen NiTa4Ni8 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.55–2.62 Å. In the second Ni site, Ni is bonded to four Ta and eight Ni atoms to form distorted NiTa4Ni8 cuboctahedra that share corners with two equivalent TaNi12 cuboctahedra, corners with thirteen NiTa4Ni8 cuboctahedra, edges with seven TaNi12 cuboctahedra, edges with fourteen NiTa4Ni8 cuboctahedra, faces with four TaNi12 cuboctahedra, and faces with fifteen NiTa4Ni8 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.53–2.68 Å. In the third Ni site, Ni is bonded to four Ta and eight Ni atoms to form distorted NiTa4Ni8 cuboctahedra that share corners with seven NiTa4Ni8 cuboctahedra, corners with eight TaNi12 cuboctahedra, edges with twenty-one NiTa4Ni8 cuboctahedra, faces with six TaNi12 cuboctahedra, and faces with thirteen NiTa4Ni8 cuboctahedra. In the fourth Ni site, Ni is bonded to four Ta and eight Ni atoms to form distorted NiTa4Ni8 cuboctahedra that share corners with seven NiTa4Ni8 cuboctahedra, corners with eight TaNi12 cuboctahedra, edges with twenty-one NiTa4Ni8 cuboctahedra, faces with six TaNi12 cuboctahedra, and faces with thirteen NiTa4Ni8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TaNi3 by Materials Project

Ni3Ta is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ta is bonded to twelve Ni atoms to form TaNi12 cuboctahedra that share corners with four equivalent TaNi12 cuboctahedra, corners with eight equivalent NiTa4Ni8 cuboctahedra, edges with eight equivalent TaNi12 cuboctahedra, edges with sixteen equivalent NiTa4Ni8 cuboctahedra, faces with four equivalent TaNi12 cuboctahedra, and faces with fourteen NiTa4Ni8 cuboctahedra. There are four shorter (2.57 Å) and eight longer (2.61 Å) Ta–Ni bond lengths. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded to four equivalent Ta and eight equivalent Ni atoms to form distorted NiTa4Ni8 cuboctahedra that share corners with four equivalent NiTa4Ni8 cuboctahedra, corners with eight equivalent TaNi12 cuboctahedra, edges with twenty-four NiTa4Ni8 cuboctahedra, faces with six equivalent TaNi12 cuboctahedra, and faces with twelve NiTa4Ni8 cuboctahedra. All Ni–Ni bond lengths are 2.61 Å. In the second Ni site, Ni is bonded to four equivalent Ta and eight Ni atoms to form distorted NiTa4Ni8 cuboctahedra that share corners with twelve equivalent NiTa4Ni8 cuboctahedra, edges with eight equivalent TaNi12 cuboctahedra, edges with sixteen NiTa4Ni8 cuboctahedra, faces with four equivalent TaNi12 cuboctahedra, and faces with fourteen NiTa4Ni8 cuboctahedra. All Ni–Ni bond lengths are 2.57 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TaNi3 by Materials Project

Ni3Ta is beta Cu3Ti structured and crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. Ta is bonded to twelve Ni atoms to form TaNi12 cuboctahedra that share corners with two equivalent TaNi12 cuboctahedra, corners with sixteen NiTa4Ni8 cuboctahedra, edges with six equivalent TaNi12 cuboctahedra, edges with twelve equivalent NiTa4Ni8 cuboctahedra, faces with six equivalent TaNi12 cuboctahedra, and faces with fourteen NiTa4Ni8 cuboctahedra. There are a spread of Ta–Ni bond distances ranging from 2.56–2.64 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded to four equivalent Ta and eight equivalent Ni atoms to form distorted NiTa4Ni8 cuboctahedra that share corners with eight equivalent TaNi12 cuboctahedra, corners with ten NiTa4Ni8 cuboctahedra, edges with eighteen NiTa4Ni8 cuboctahedra, faces with six equivalent TaNi12 cuboctahedra, and faces with fourteen NiTa4Ni8 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.52–2.69 Å. In the second Ni site, Ni is bonded to four equivalent Ta and eight Ni atoms to form distorted NiTa4Ni8 cuboctahedra that share corners with four equivalent TaNi12 cuboctahedra, corners with fourteen NiTa4Ni8 cuboctahedra, edges with six equivalent TaNi12 cuboctahedra, edges with twelve NiTa4Ni8 cuboctahedra, faces with four equivalent TaNi12 cuboctahedra, and faces with sixteen NiTa4Ni8 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.55–2.57 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta2Ni by Materials Project

Ta2Ni crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are four inequivalent Ta sites. In the first Ta site, Ta is bonded to six Ta and six equivalent Ni atoms to form distorted TaTa6Ni6 cuboctahedra that share corners with eighteen equivalent NiTa9Ni3 cuboctahedra, edges with eighteen TaTa6Ni6 cuboctahedra, faces with six equivalent NiTa9Ni3 cuboctahedra, and faces with fourteen TaTa6Ni6 cuboctahedra. All Ta–Ta bond lengths are 2.89 Å. All Ta–Ni bond lengths are 2.83 Å. In the second Ta site, Ta is bonded to eight Ta and four equivalent Ni atoms to form distorted TaTa8Ni4 cuboctahedra that share corners with twelve TaTa8Ni4 cuboctahedra, edges with eight equivalent NiTa9Ni3 cuboctahedra, edges with sixteen TaTa6Ni6 cuboctahedra, faces with eight equivalent NiTa9Ni3 cuboctahedra, and faces with ten TaTa6Ni6 cuboctahedra. There are four shorter (2.78 Å) and two longer (2.92 Å) Ta–Ta bond lengths. All Ta–Ni bond lengths are 2.84 Å. In the third Ta site, Ta is bonded to eight Ta and four equivalent Ni atoms to form distorted TaTa8Ni4 cuboctahedra that share corners with twelve TaTa8Ni4 cuboctahedra, edges with eight equivalent NiTa9Ni3 cuboctahedra, edges with sixteen TaTa6Ni6 cuboctahedra, faces with eight equivalent NiTa9Ni3 cuboctahedra, and faces with ten TaTa6Ni6 cuboctahedra. There are two shorter (2.78 Å) and one longer (2.92 Å) Ta–Ta bond lengths. All Ta–Ni bond lengths are 2.84 Å. In the fourth Ta site, Ta is bonded to eight Ta and four equivalent Ni atoms to form distorted TaTa8Ni4 cuboctahedra that share corners with twelve TaTa8Ni4 cuboctahedra, edges with eight equivalent NiTa9Ni3 cuboctahedra, edges with sixteen TaTa6Ni6 cuboctahedra, faces with eight equivalent NiTa9Ni3 cuboctahedra, and faces with ten TaTa6Ni6 cuboctahedra. All Ta–Ni bond lengths are 2.84 Å. Ni is bonded to nine Ta and three equivalent Ni atoms to form distorted NiTa9Ni3 cuboctahedra that share corners with nine equivalent TaTa6Ni6 cuboctahedra, corners with nine equivalent NiTa9Ni3 cuboctahedra, edges with six equivalent NiTa9Ni3 cuboctahedra, edges with twelve TaTa8Ni4 cuboctahedra, faces with five equivalent NiTa9Ni3 cuboctahedra, and faces with fifteen TaTa6Ni6 cuboctahedra. All Ni–Ni bond lengths are 2.83 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta5Ni by Materials Project

Ta5Ni crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. there are two inequivalent Ta sites. In the first Ta site, Ta is bonded in a distorted trigonal non-coplanar geometry to six equivalent Ta and three equivalent Ni atoms. There are three shorter (2.77 Å) and three longer (3.06 Å) Ta–Ta bond lengths. All Ta–Ni bond lengths are 2.60 Å. In the second Ta site, Ta is bonded in a 4-coordinate geometry to twelve Ta and two equivalent Ni atoms. There are four shorter (3.14 Å) and four longer (3.16 Å) Ta–Ta bond lengths. Both Ta–Ni bond lengths are 3.07 Å. Ni is bonded to twelve Ta atoms to form distorted face-sharing NiTa12 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TaNi by Materials Project

TaNi is Frank-Kasper $\mu$ Phase-like structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are seven inequivalent Ta sites. In the first 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 2.82–2.89 Å. There are three shorter (2.77 Å) and six longer (3.01 Å) Ta–Ni bond lengths. In the second Ta site, Ta is bonded in a 6-coordinate geometry to four Ta and twelve Ni atoms. There are one shorter (2.81 Å) and three longer (2.89 Å) Ta–Ta bond lengths. There are a spread of Ta–Ni bond distances ranging from 2.73–2.98 Å. In the third Ta site, Ta is bonded in a 6-coordinate geometry to eight Ta and six equivalent Ni atoms. There are one shorter (2.61 Å) and six longer (3.12 Å) Ta–Ta bond lengths. All Ta–Ni bond lengths are 2.67 Å. In the fourth Ta site, Ta is bonded in a 8-coordinate geometry to eight Ta and six equivalent Ni atoms. All Ta–Ta bond lengths are 3.10 Å. All Ta–Ni bond lengths are 2.68 Å. In the fifth Ta site, Ta is bonded in a 6-coordinate geometry to six Ta and six Ni atoms. There are three shorter (2.77 Å) and three longer (2.78 Å) Ta–Ni bond lengths. In the sixth Ta site, Ta is bonded in a 6-coordinate geometry to six Ta and six Ni atoms. There are three shorter (2.76 Å) and three longer (2.77 Å) Ta–Ni bond lengths. In the seventh Ta site, Ta is bonded in a 6-coordinate geometry to six equivalent Ta and six equivalent Ni atoms. All Ta–Ni bond lengths are 2.53 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded to seven Ta and five Ni atoms to form NiTa7Ni5 cuboctahedra that share corners with fifteen NiTa7Ni5 cuboctahedra, edges with five NiTa8Ni4 cuboctahedra, and faces with thirteen NiTa7Ni5 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.44–2.47 Å. In the second Ni site, Ni is bonded to eight Ta and four equivalent Ni atoms to form distorted NiTa8Ni4 cuboctahedra that share corners with thirteen NiTa7Ni5 cuboctahedra, edges with five NiTa8Ni4 cuboctahedra, and faces with ten equivalent NiTa8Ni4 cuboctahedra. There are two shorter (2.40 Å) and two longer (2.49 Å) Ni–Ni bond lengths. In the third Ni site, Ni is bonded to six equivalent Ta and six equivalent Ni atoms to form NiTa6Ni6 cuboctahedra that share corners with twelve equivalent NiTa7Ni5 cuboctahedra, edges with six equivalent NiTa6Ni6 cuboctahedra, and faces with eighteen equivalent NiTa7Ni5 cuboctahedra.

36 MATERIALS SCIENCE↗