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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on V3SiNi2 by Materials Project

Ni2SiV3 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. V is bonded in a 2-coordinate geometry to eight equivalent V, four equivalent Ni, and two equivalent Si atoms. There are four shorter (2.77 Å) and four longer (2.97 Å) V–V bond lengths. There are two shorter (2.48 Å) and two longer (2.63 Å) V–Ni bond lengths. Both V–Si bond lengths are 2.66 Å. Ni is bonded in a 12-coordinate geometry to six equivalent V, three equivalent Ni, and three equivalent Si atoms. All Ni–Ni bond lengths are 2.60 Å. All Ni–Si bond lengths are 2.32 Å. Si is bonded to six equivalent V and six equivalent Ni atoms to form face-sharing SiV6Ni6 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on V6Si7Ni16 by Materials Project

V6Ni16Si7 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. V2+ is bonded in a 4-coordinate geometry to four equivalent Si4- atoms. All V–Si bond lengths are 2.84 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 to four equivalent V2+ and eight Ni1+ atoms to form a mixture of corner and face-sharing SiV4Ni8 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 VSiNi by Materials Project

VNiSi crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. V2+ is bonded to five equivalent Si4- atoms to form distorted VSi5 trigonal bipyramids that share corners with eight equivalent NiSi4 tetrahedra, corners with eight equivalent VSi5 trigonal bipyramids, edges with six equivalent NiSi4 tetrahedra, and edges with six equivalent VSi5 trigonal bipyramids. There are a spread of V–Si bond distances ranging from 2.51–2.57 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 VSi5 trigonal bipyramids, edges with two equivalent NiSi4 tetrahedra, and edges with six equivalent VSi5 trigonal bipyramids. There are a spread of Ni–Si bond distances ranging from 2.26–2.30 Å. Si4- is bonded in a 9-coordinate geometry to five equivalent V2+ and four equivalent Ni2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on VSiNi by Materials Project

VNiSi crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent V2+ sites. In the first V2+ site, V2+ is bonded in a 5-coordinate geometry to five Si4- atoms. There are three shorter (2.65 Å) and two longer (2.75 Å) V–Si bond lengths. In the second V2+ site, V2+ is bonded in a 7-coordinate geometry to seven Si4- atoms. There are a spread of V–Si bond distances ranging from 2.69–2.75 Å. There are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded in a 4-coordinate geometry to four Si4- atoms. There are three shorter (2.26 Å) and one longer (2.33 Å) Ni–Si bond lengths. In the second Ni2+ site, Ni2+ is bonded in a linear geometry to two equivalent Si4- atoms. There are one shorter (2.29 Å) and one longer (2.43 Å) Ni–Si bond lengths. There are three inequivalent Si4- sites. In the first Si4- site, Si4- is bonded to six V2+ and six Ni2+ atoms to form SiV6Ni6 cuboctahedra that share corners with fourteen SiV6Ni6 cuboctahedra, edges with six SiV6Ni6 cuboctahedra, and faces with four equivalent SiV6Si4Ni2 cuboctahedra. In the second Si4- site, Si4- is bonded to six V2+, two equivalent Ni2+, and four Si4- atoms to form SiV6Si4Ni2 cuboctahedra that share corners with eight SiV6Si4Ni2 cuboctahedra, edges with two equivalent SiV6Si4Ni2 cuboctahedra, and faces with ten SiV6Ni6 cuboctahedra. There are a spread of Si–Si bond distances ranging from 2.29–2.46 Å. In the third Si4- site, Si4- is bonded to six V2+, two equivalent Ni2+, and four equivalent Si4- atoms to form SiV6Si4Ni2 cuboctahedra that share corners with six SiV6Ni6 cuboctahedra, edges with six SiV6Ni6 cuboctahedra, and faces with eight equivalent SiV6Si4Ni2 cuboctahedra.

36 MATERIALS SCIENCE↗