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All sourcesNASA NTRSDOE OSTI
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↗