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DOE OSTI2020

Materials Data on VFe3 by Materials Project

VFe3 is alpha bismuth trifluoride 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 fourteen Fe atoms. There are eight shorter (2.48 Å) and six longer (2.86 Å) V–Fe bond lengths. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded in a distorted body-centered cubic geometry to four equivalent V and four equivalent Fe atoms. All Fe–Fe bond lengths are 2.48 Å. In the second Fe site, Fe is bonded in a 8-coordinate geometry to six equivalent V and eight equivalent Fe atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on VFe3 by Materials Project

VFe3 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. V is bonded in a 8-coordinate geometry to four equivalent Fe atoms. All V–Fe bond lengths are 2.50 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded in a 8-coordinate geometry to two equivalent V and two equivalent Fe atoms. Both Fe–Fe bond lengths are 2.46 Å. In the second Fe site, Fe is bonded in a distorted body-centered cubic geometry to eight Fe atoms. All Fe–Fe bond lengths are 2.49 Å.

36 MATERIALS SCIENCE↗