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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Cr3SiNi2 by Materials Project

Cr3Ni2Si crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Cr is bonded in a distorted linear geometry to four equivalent Ni and two equivalent Si atoms. There are two shorter (2.43 Å) and two longer (2.82 Å) Cr–Ni bond lengths. Both Cr–Si bond lengths are 2.80 Å. Ni is bonded to six equivalent Cr, three equivalent Ni, and three equivalent Si atoms to form distorted NiCr6Si3Ni3 cuboctahedra that share corners with three equivalent SiCr6Ni6 cuboctahedra, corners with six equivalent NiCr6Si3Ni3 cuboctahedra, faces with four equivalent SiCr6Ni6 cuboctahedra, and faces with nine equivalent NiCr6Si3Ni3 cuboctahedra. All Ni–Ni bond lengths are 2.48 Å. All Ni–Si bond lengths are 2.25 Å. Si is bonded to six equivalent Cr and six equivalent Ni atoms to form SiCr6Ni6 cuboctahedra that share corners with six equivalent NiCr6Si3Ni3 cuboctahedra, faces with six equivalent SiCr6Ni6 cuboctahedra, and faces with eight equivalent NiCr6Si3Ni3 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cr6Si7Ni16 by Materials Project

Cr6Ni16Si7 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cr2+ is bonded in a 4-coordinate geometry to four equivalent Si4- atoms. All Cr–Si bond lengths are 2.85 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 2.26 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 (2.25 Å) and three longer (2.44 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 Cr2+ and eight Ni1+ atoms to form a mixture of distorted corner and face-sharing SiCr4Ni8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CrSiNi by Materials Project

NiCrSi crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cr2+ is bonded to five equivalent Si4- atoms to form distorted CrSi5 square pyramids that share corners with eight equivalent CrSi5 square pyramids, corners with eight equivalent NiSi4 tetrahedra, edges with six equivalent CrSi5 square pyramids, and edges with six equivalent NiSi4 tetrahedra. There are a spread of Cr–Si bond distances ranging from 2.47–2.57 Å. Ni2+ is bonded to four equivalent Si4- atoms to form NiSi4 tetrahedra that share corners with eight equivalent CrSi5 square pyramids, corners with eight equivalent NiSi4 tetrahedra, edges with six equivalent CrSi5 square pyramids, and edges with two equivalent NiSi4 tetrahedra. There are a spread of Ni–Si bond distances ranging from 2.27–2.30 Å. Si4- is bonded in a 9-coordinate geometry to five equivalent Cr2+ and four equivalent Ni2+ atoms.

36 MATERIALS SCIENCE↗