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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on VFe2Si by Materials Project

Fe2VSi is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. V is bonded in a distorted body-centered cubic geometry to eight equivalent Fe and six equivalent Si atoms. All V–Fe bond lengths are 2.44 Å. All V–Si bond lengths are 2.81 Å. Fe is bonded in a body-centered cubic geometry to four equivalent V and four equivalent Si atoms. All Fe–Si bond lengths are 2.44 Å. Si is bonded in a distorted body-centered cubic geometry to six equivalent V and eight equivalent Fe atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on V5Fe5Si6 by Materials Project

V5Fe5Si6 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are three inequivalent V2+ sites. In the first V2+ site, V2+ is bonded in a 5-coordinate geometry to five Si4- atoms. There are a spread of V–Si bond distances ranging from 2.46–2.69 Å. In the second V2+ site, V2+ is bonded to five Si4- atoms to form distorted VSi5 trigonal bipyramids that share corners with eight VSi5 trigonal bipyramids and edges with two equivalent FeSi5 trigonal bipyramids. There are a spread of V–Si bond distances ranging from 2.45–2.69 Å. In the third V2+ site, V2+ is bonded to five Si4- atoms to form distorted VSi5 trigonal bipyramids that share corners with eight VSi5 trigonal bipyramids and edges with two equivalent FeSi5 trigonal bipyramids. There are a spread of V–Si bond distances ranging from 2.43–2.65 Å. There are two inequivalent Fe+2.80+ sites. In the first Fe+2.80+ site, Fe+2.80+ is bonded in a 6-coordinate geometry to six Si4- atoms. There are a spread of Fe–Si bond distances ranging from 2.38–2.42 Å. In the second Fe+2.80+ site, Fe+2.80+ is bonded to five Si4- atoms to form distorted FeSi5 trigonal bipyramids that share corners with two equivalent FeSi5 trigonal bipyramids and edges with six VSi5 trigonal bipyramids. There are three shorter (2.36 Å) and two longer (2.62 Å) Fe–Si bond lengths. There are four inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 11-coordinate geometry to four V2+, five Fe+2.80+, and two equivalent Si4- atoms. Both Si–Si bond lengths are 2.66 Å. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to four V2+ and five Fe+2.80+ atoms. In the third Si4- site, Si4- is bonded in a 11-coordinate geometry to three V2+, six Fe+2.80+, and two equivalent Si4- atoms. In the fourth Si4- site, Si4- is bonded in a 9-coordinate geometry to five V2+ and four equivalent Fe+2.80+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on V2FeSi by Materials Project

V2FeSi is beta Uranium-derived structured and crystallizes in the orthorhombic Ama2 space group. The structure is three-dimensional. there are two inequivalent V sites. In the first V site, V is bonded in a 6-coordinate geometry to six V, four equivalent Fe, and four equivalent Si atoms. There are a spread of V–V bond distances ranging from 2.27–2.85 Å. There are two shorter (2.79 Å) and two longer (2.84 Å) V–Fe bond lengths. There are two shorter (2.56 Å) and two longer (2.58 Å) V–Si bond lengths. In the second V site, V is bonded in a 2-coordinate geometry to four equivalent V, two equivalent Fe, and four equivalent Si atoms. There are one shorter (2.27 Å) and one longer (2.34 Å) V–Fe bond lengths. There are one shorter (2.55 Å) and three longer (2.58 Å) V–Si bond lengths. Fe is bonded in a 2-coordinate geometry to six V and four equivalent Si atoms. There are a spread of Fe–Si bond distances ranging from 2.53–2.58 Å. Si is bonded to eight V and four equivalent Fe atoms to form a mixture of face and edge-sharing SiV8Fe4 cuboctahedra.

36 MATERIALS SCIENCE↗