Y2FeB crystallizes in the cubic F-43m space group. There are two inequivalent Y sites. In the first Y site, Y(1) is bonded to four equivalent Fe(1) and six equivalent B(1) atoms to form distorted YFe4B6 tetrahedra that share corners with six equivalent Y(1)Fe4B6 tetrahedra, corners with twelve equivalent Y(2)B4 tetrahedra, faces with four equivalent Y(2)B4 tetrahedra, and faces with twelve equivalent Y(1)Fe4B6 tetrahedra. In the second Y site, Y(2) is bonded to four equivalent B(1) atoms to form distorted YB4 tetrahedra that share corners with twelve equivalent Y(2)B4 tetrahedra, corners with twelve equivalent Y(1)Fe4B6 tetrahedra, and faces with four equivalent Y(1)Fe4B6 tetrahedra. Fe(1) is bonded in a distorted body-centered cubic geometry to four equivalent Y(1) and four equivalent B(1) atoms. B(1) is bonded in a 14-coordinate geometry to four equivalent Y(2), six equivalent Y(1), and four equivalent Fe(1) atoms.
Y2FeB crystallizes in the cubic F-43m space group. There are two inequivalent Y sites. In the first Y site, Y(1) is bonded to four equivalent Fe(1) and six equivalent B(1) atoms to form distorted YFe4B6 tetrahedra that share corners with six equivalent Y(1)Fe4B6 tetrahedra, corners with twelve equivalent Y(2)B4 tetrahedra, faces with four equivalent Y(2)B4 tetrahedra, and faces with twelve equivalent Y(1)Fe4B6 tetrahedra. All Y(1)-Fe(1) bond lengths are 2.79 Å. All Y(1)-B(1) bond lengths are 3.23 Å. In the second Y site, Y(2) is bonded to four equivalent B(1) atoms to form distorted YB4 tetrahedra that share corners with twelve equivalent Y(2)B4 tetrahedra, corners with twelve equivalent Y(1)Fe4B6 tetrahedra, and faces with four equivalent Y(1)Fe4B6 tetrahedra. All Y(2)-B(1) bond lengths are 2.79 Å. Fe(1) is bonded in a distorted body-centered cubic geometry to four equivalent Y(1) and four equivalent B(1) atoms. All Fe(1)-B(1) bond lengths are 2.79 Å. B(1) is bonded in a 14-coordinate geometry to four equivalent Y(2), six equivalent Y(1), and four equivalent Fe(1) atoms.