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DOE OSTI2020

Materials Data on NbNi3(HC)2 by Materials Project

NbNi3(CH)2 is Caswellsilverite-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Nb2+ is bonded to four equivalent C4- and two equivalent H1+ atoms to form NbH2C4 octahedra that share corners with two equivalent NiH2C4 octahedra, corners with four equivalent NbH2C4 octahedra, and edges with twelve NiH4C2 octahedra. The corner-sharing octahedral tilt angles are 0°. All Nb–C bond lengths are 2.14 Å. Both Nb–H bond lengths are 1.95 Å. There are two inequivalent Ni+1.33+ sites. In the first Ni+1.33+ site, Ni+1.33+ is bonded to two equivalent C4- and four equivalent H1+ atoms to form NiH4C2 octahedra that share corners with six equivalent NiH4C2 octahedra, edges with four equivalent NbH2C4 octahedra, and edges with eight NiH4C2 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. Both Ni–C bond lengths are 1.90 Å. All Ni–H bond lengths are 2.14 Å. In the second Ni+1.33+ site, Ni+1.33+ is bonded to four equivalent C4- and two equivalent H1+ atoms to form NiH2C4 octahedra that share corners with two equivalent NbH2C4 octahedra, corners with four equivalent NiH2C4 octahedra, edges with four equivalent NbH2C4 octahedra, and edges with eight equivalent NiH4C2 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ni–C bond lengths are 2.14 Å. Both Ni–H bond lengths are 1.85 Å. C4- is bonded to two equivalent Nb2+ and four Ni+1.33+ atoms to form CNb2Ni4 octahedra that share corners with six equivalent CNb2Ni4 octahedra, edges with four equivalent CNb2Ni4 octahedra, and edges with eight equivalent HNbNi5 octahedra. The corner-sharing octahedral tilt angles are 0°. H1+ is bonded to one Nb2+ and five Ni+1.33+ atoms to form HNbNi5 octahedra that share corners with six equivalent HNbNi5 octahedra, edges with four equivalent HNbNi5 octahedra, and edges with eight equivalent CNb2Ni4 octahedra. The corner-sharing octahedra tilt angles range from 0–3°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NbNi3 by Materials Project

Ni3Nb is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Nb is bonded to twelve Ni atoms to form NbNi12 cuboctahedra that share corners with four equivalent NbNi12 cuboctahedra, corners with eight equivalent NiNb4Ni8 cuboctahedra, edges with eight equivalent NbNi12 cuboctahedra, edges with sixteen equivalent NiNb4Ni8 cuboctahedra, faces with four equivalent NbNi12 cuboctahedra, and faces with fourteen NiNb4Ni8 cuboctahedra. There are four shorter (2.57 Å) and eight longer (2.62 Å) Nb–Ni bond lengths. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded to four equivalent Nb and eight equivalent Ni atoms to form distorted NiNb4Ni8 cuboctahedra that share corners with four equivalent NiNb4Ni8 cuboctahedra, corners with eight equivalent NbNi12 cuboctahedra, edges with twenty-four NiNb4Ni8 cuboctahedra, faces with six equivalent NbNi12 cuboctahedra, and faces with twelve NiNb4Ni8 cuboctahedra. All Ni–Ni bond lengths are 2.62 Å. In the second Ni site, Ni is bonded to four equivalent Nb and eight Ni atoms to form NiNb4Ni8 cuboctahedra that share corners with twelve equivalent NiNb4Ni8 cuboctahedra, edges with eight equivalent NbNi12 cuboctahedra, edges with sixteen NiNb4Ni8 cuboctahedra, faces with four equivalent NbNi12 cuboctahedra, and faces with fourteen NiNb4Ni8 cuboctahedra. All Ni–Ni bond lengths are 2.57 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NbNi3 by Materials Project

Ni3Nb is beta Cu3Ti structured and crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. Nb is bonded to twelve Ni atoms to form NbNi12 cuboctahedra that share corners with two equivalent NbNi12 cuboctahedra, corners with sixteen NiNb4Ni8 cuboctahedra, edges with six equivalent NbNi12 cuboctahedra, edges with twelve equivalent NiNb4Ni8 cuboctahedra, faces with six equivalent NbNi12 cuboctahedra, and faces with fourteen NiNb4Ni8 cuboctahedra. There are a spread of Nb–Ni bond distances ranging from 2.56–2.66 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded to four equivalent Nb and eight Ni atoms to form distorted NiNb4Ni8 cuboctahedra that share corners with four equivalent NbNi12 cuboctahedra, corners with fourteen NiNb4Ni8 cuboctahedra, edges with six equivalent NbNi12 cuboctahedra, edges with twelve NiNb4Ni8 cuboctahedra, faces with four equivalent NbNi12 cuboctahedra, and faces with sixteen NiNb4Ni8 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.54–2.72 Å. In the second Ni site, Ni is bonded to four equivalent Nb and eight equivalent Ni atoms to form distorted NiNb4Ni8 cuboctahedra that share corners with eight equivalent NbNi12 cuboctahedra, corners with ten NiNb4Ni8 cuboctahedra, edges with eighteen NiNb4Ni8 cuboctahedra, faces with six equivalent NbNi12 cuboctahedra, and faces with fourteen NiNb4Ni8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NbNi3 by Materials Project

Ni3Nb is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Nb is bonded in a distorted body-centered cubic geometry to fourteen Ni atoms. There are eight shorter (2.54 Å) and six longer (2.93 Å) Nb–Ni bond lengths. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 8-coordinate geometry to six equivalent Nb and eight equivalent Ni atoms. All Ni–Ni bond lengths are 2.54 Å. In the second Ni site, Ni is bonded in a distorted body-centered cubic geometry to four equivalent Nb and four equivalent Ni atoms.

36 MATERIALS SCIENCE↗