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DOE OSTI2020

Materials Data on Nb4SiNi by Materials Project

Nb4NiSi is Khatyrkite-derived structured and crystallizes in the tetragonal P4/mcc space group. The structure is three-dimensional. Nb is bonded in a 4-coordinate geometry to two equivalent Ni and two equivalent Si atoms. Both Nb–Ni bond lengths are 2.63 Å. Both Nb–Si bond lengths are 2.69 Å. Ni is bonded in a 10-coordinate geometry to eight equivalent Nb and two equivalent Ni atoms. Both Ni–Ni bond lengths are 2.49 Å. Si is bonded in a 10-coordinate geometry to eight equivalent Nb and two equivalent Si atoms. Both Si–Si bond lengths are 2.49 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb6Si7Ni16 by Materials Project

Nb6Ni16Si7 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Nb2+ is bonded in a distorted square co-planar geometry to four equivalent Si4- atoms. All Nb–Si bond lengths are 2.86 Å. There are two inequivalent Ni1+ sites. In the first Ni1+ site, Ni1+ is bonded in a trigonal planar geometry to three equivalent Si4- atoms. All Ni–Si bond lengths are 2.30 Å. In the second Ni1+ site, Ni1+ is bonded to four Si4- atoms to form a mixture of edge and corner-sharing NiSi4 tetrahedra. There are one shorter (2.27 Å) and three longer (2.50 Å) Ni–Si bond lengths. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a body-centered cubic geometry to eight equivalent Ni1+ atoms. In the second Si4- site, Si4- is bonded to four equivalent Nb2+ and eight Ni1+ atoms to form a mixture of face and corner-sharing SiNb4Ni8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb3SiNi2 by Materials Project

Nb3Ni2Si crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Nb is bonded in a 6-coordinate geometry to four equivalent Ni and two equivalent Si atoms. There are two shorter (2.69 Å) and two longer (2.75 Å) Nb–Ni bond lengths. Both Nb–Si bond lengths are 2.78 Å. Ni is bonded in a 12-coordinate geometry to six equivalent Nb, three equivalent Ni, and three equivalent Si atoms. All Ni–Ni bond lengths are 2.62 Å. All Ni–Si bond lengths are 2.43 Å. Si is bonded to six equivalent Nb and six equivalent Ni atoms to form face-sharing SiNb6Ni6 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb4Si7Ni4 by Materials Project

Nb4Ni4Si7 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Nb2+ sites. In the first Nb2+ site, Nb2+ is bonded to seven Si+1.71- atoms to form NbSi7 pentagonal bipyramids that share corners with eight equivalent NiSi6 octahedra, corners with eight NbSi7 pentagonal bipyramids, edges with three equivalent NbSi7 pentagonal bipyramids, faces with four equivalent NiSi6 octahedra, and faces with six NbSi7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 41–51°. There are a spread of Nb–Si bond distances ranging from 2.62–2.83 Å. In the second Nb2+ site, Nb2+ is bonded to seven Si+1.71- atoms to form NbSi7 pentagonal bipyramids that share corners with eight equivalent NiSi6 octahedra, corners with eight NbSi7 pentagonal bipyramids, an edgeedge with one NbSi7 pentagonal bipyramid, faces with four equivalent NiSi6 octahedra, and faces with six NbSi7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 41–52°. There are a spread of Nb–Si bond distances ranging from 2.64–2.81 Å. Ni1+ is bonded to six Si+1.71- atoms to form distorted NiSi6 octahedra that share corners with six equivalent NiSi6 octahedra, corners with eight NbSi7 pentagonal bipyramids, edges with three equivalent NiSi6 octahedra, faces with two equivalent NiSi6 octahedra, and faces with four NbSi7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 34–38°. There are a spread of Ni–Si bond distances ranging from 2.34–2.38 Å. There are four inequivalent Si+1.71- sites. In the first Si+1.71- site, Si+1.71- is bonded in a 6-coordinate geometry to one Nb2+, four equivalent Ni1+, and one Si+1.71- atom. The Si–Si bond length is 2.35 Å. In the second Si+1.71- site, Si+1.71- is bonded in a 10-coordinate geometry to eight Nb2+ and two equivalent Si+1.71- atoms. There are one shorter (2.51 Å) and one longer (2.52 Å) Si–Si bond lengths. In the third Si+1.71- site, Si+1.71- is bonded in a 9-coordinate geometry to five Nb2+ and four equivalent Ni1+ atoms. In the fourth Si+1.71- site, Si+1.71- is bonded in a 12-coordinate geometry to four Nb2+ and four equivalent Ni1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb2SiNi3 by Materials Project

Ni3Nb2Si is Hexagonal Laves-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Nb is bonded in a 12-coordinate geometry to four equivalent Nb, nine equivalent Ni, and three equivalent Si atoms. There are one shorter (2.93 Å) and three longer (2.96 Å) Nb–Nb bond lengths. There are three shorter (2.76 Å) and six longer (2.84 Å) Nb–Ni bond lengths. All Nb–Si bond lengths are 2.85 Å. Ni is bonded to six equivalent Nb, four equivalent Ni, and two equivalent Si atoms to form NiNb6Si2Ni4 cuboctahedra that share corners with four equivalent SiNb6Ni6 cuboctahedra, corners with fourteen equivalent NiNb6Si2Ni4 cuboctahedra, edges with six equivalent NiNb6Si2Ni4 cuboctahedra, faces with six equivalent SiNb6Ni6 cuboctahedra, and faces with twelve equivalent NiNb6Si2Ni4 cuboctahedra. There are two shorter (2.40 Å) and two longer (2.47 Å) Ni–Ni bond lengths. Both Ni–Si bond lengths are 2.40 Å. Si is bonded to six equivalent Nb and six equivalent Ni atoms to form SiNb6Ni6 cuboctahedra that share corners with twelve equivalent NiNb6Si2Ni4 cuboctahedra, edges with six equivalent SiNb6Ni6 cuboctahedra, faces with two equivalent SiNb6Ni6 cuboctahedra, and faces with eighteen equivalent NiNb6Si2Ni4 cuboctahedra.

36 MATERIALS SCIENCE↗