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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on NbFe3 by Materials Project

Fe3Nb is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Nb is bonded in a distorted body-centered cubic geometry to fourteen Fe atoms. There are eight shorter (2.56 Å) and six longer (2.96 Å) Nb–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 Nb and four equivalent Fe atoms. All Fe–Fe bond lengths are 2.56 Å. In the second Fe site, Fe is bonded in a 8-coordinate geometry to six equivalent Nb and eight equivalent Fe atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NbFe3 by Materials Project

Fe3Nb is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Nb is bonded to twelve Fe atoms to form NbFe12 cuboctahedra that share corners with four equivalent NbFe12 cuboctahedra, edges with eight equivalent NbFe12 cuboctahedra, edges with sixteen equivalent FeNb4Fe8 cuboctahedra, faces with four equivalent NbFe12 cuboctahedra, and faces with eight equivalent FeNb4Fe8 cuboctahedra. There are four shorter (2.53 Å) and eight longer (2.73 Å) Nb–Fe bond lengths. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded in a distorted square co-planar geometry to four equivalent Nb and eight equivalent Fe atoms. All Fe–Fe bond lengths are 2.73 Å. In the second Fe site, Fe is bonded to four equivalent Nb and eight Fe atoms to form FeNb4Fe8 cuboctahedra that share corners with twelve equivalent FeNb4Fe8 cuboctahedra, edges with eight equivalent NbFe12 cuboctahedra, edges with eight equivalent FeNb4Fe8 cuboctahedra, faces with four equivalent NbFe12 cuboctahedra, and faces with ten equivalent FeNb4Fe8 cuboctahedra. All Fe–Fe bond lengths are 2.53 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NbFe3 by Materials Project

Fe3Nb is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Nb is bonded to twelve equivalent Fe atoms to form NbFe12 cuboctahedra that share corners with twelve equivalent NbFe12 cuboctahedra, edges with twenty-four equivalent FeNb4Fe8 cuboctahedra, faces with six equivalent NbFe12 cuboctahedra, and faces with twelve equivalent FeNb4Fe8 cuboctahedra. All Nb–Fe bond lengths are 2.64 Å. Fe is bonded to four equivalent Nb and eight equivalent Fe atoms to form FeNb4Fe8 cuboctahedra that share corners with twelve equivalent FeNb4Fe8 cuboctahedra, edges with eight equivalent NbFe12 cuboctahedra, edges with sixteen equivalent FeNb4Fe8 cuboctahedra, faces with four equivalent NbFe12 cuboctahedra, and faces with fourteen equivalent FeNb4Fe8 cuboctahedra. All Fe–Fe bond lengths are 2.64 Å.

36 MATERIALS SCIENCE↗