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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Zr6Si7Ni16 by Materials Project

Zr6Ni16Si7 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Zr2+ is bonded in a distorted square co-planar geometry to four equivalent Si4- atoms. All Zr–Si bond lengths are 2.91 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 2.34 Å. In the second Ni1+ site, Ni1+ is bonded to four Si4- atoms to form a mixture of corner and edge-sharing NiSi4 tetrahedra. There are one shorter (2.35 Å) and three longer (2.53 Å) Ni–Si bond lengths. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded to four equivalent Zr2+ and eight Ni1+ atoms to form a mixture of corner and face-sharing SiZr4Ni8 cuboctahedra. In the second Si4- site, Si4- is bonded in a body-centered cubic geometry to eight equivalent Ni1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr(SiNi)2 by Materials Project

Zr(NiSi)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Zr4+ is bonded in a distorted body-centered cubic geometry to eight equivalent Si4- atoms. All Zr–Si bond lengths are 2.90 Å. Ni2+ is bonded to four equivalent Si4- atoms to form a mixture of edge and corner-sharing NiSi4 tetrahedra. All Ni–Si bond lengths are 2.27 Å. Si4- is bonded in a 9-coordinate geometry to four equivalent Zr4+, four equivalent Ni2+, and one Si4- atom. The Si–Si bond length is 2.33 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr2Si4Ni3 by Materials Project

Zr2Ni3Si4 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. Zr2+ is bonded in a 8-coordinate geometry to eight Si2- atoms. There are a spread of Zr–Si bond distances ranging from 2.80–3.05 Å. There are two inequivalent Ni+1.33+ sites. In the first Ni+1.33+ site, Ni+1.33+ is bonded in a 6-coordinate geometry to six Si2- atoms. There are four shorter (2.32 Å) and two longer (2.52 Å) Ni–Si bond lengths. In the second Ni+1.33+ site, Ni+1.33+ is bonded in a distorted pentagonal planar geometry to five Si2- atoms. There are a spread of Ni–Si bond distances ranging from 2.28–2.39 Å. There are two inequivalent Si2- sites. In the first Si2- site, Si2- is bonded in a 9-coordinate geometry to four equivalent Zr2+ and three Ni+1.33+ atoms. In the second Si2- site, Si2- is bonded in a 9-coordinate geometry to four equivalent Zr2+ and five Ni+1.33+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrSiNi by Materials Project

Ni(Zr)Si crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Zr2+ is bonded to five equivalent Si4- atoms to form distorted ZrSi5 trigonal bipyramids that share corners with eight equivalent NiSi4 tetrahedra, corners with eight equivalent ZrSi5 trigonal bipyramids, edges with six equivalent NiSi4 tetrahedra, and edges with six equivalent ZrSi5 trigonal bipyramids. There are a spread of Zr–Si bond distances ranging from 2.73–2.76 Å. Ni2+ is bonded to four equivalent Si4- atoms to form NiSi4 tetrahedra that share corners with eight equivalent NiSi4 tetrahedra, corners with eight equivalent ZrSi5 trigonal bipyramids, edges with two equivalent NiSi4 tetrahedra, and edges with six equivalent ZrSi5 trigonal bipyramids. There are a spread of Ni–Si bond distances ranging from 2.36–2.52 Å. Si4- is bonded in a 9-coordinate geometry to five equivalent Zr2+ and four equivalent Ni2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr2SiNi3 by Materials Project

Zr2Ni3Si is Hexagonal Laves-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Zr is bonded in a 12-coordinate geometry to nine equivalent Ni and three equivalent Si atoms. There are three shorter (2.79 Å) and six longer (2.94 Å) Zr–Ni bond lengths. All Zr–Si bond lengths are 2.93 Å. Ni is bonded to six equivalent Zr, four equivalent Ni, and two equivalent Si atoms to form NiZr6Si2Ni4 cuboctahedra that share corners with four equivalent SiZr6Ni6 cuboctahedra, corners with fourteen equivalent NiZr6Si2Ni4 cuboctahedra, edges with six equivalent NiZr6Si2Ni4 cuboctahedra, faces with six equivalent SiZr6Ni6 cuboctahedra, and faces with twelve equivalent NiZr6Si2Ni4 cuboctahedra. There are two shorter (2.50 Å) and two longer (2.52 Å) Ni–Ni bond lengths. Both Ni–Si bond lengths are 2.44 Å. Si is bonded to six equivalent Zr and six equivalent Ni atoms to form SiZr6Ni6 cuboctahedra that share corners with twelve equivalent NiZr6Si2Ni4 cuboctahedra, edges with six equivalent SiZr6Ni6 cuboctahedra, faces with two equivalent SiZr6Ni6 cuboctahedra, and faces with eighteen equivalent NiZr6Si2Ni4 cuboctahedra.

36 MATERIALS SCIENCE↗