YFe2 is Cubic Laves structured and crystallizes in the cubic I-43m space group. There are five inequivalent Y sites. In the first Y site, Y(1) is bonded in a 12-coordinate geometry to twelve equivalent Fe(3) atoms. In the second Y site, Y(2) is bonded in a 12-coordinate geometry to four equivalent Fe(4) and eight equivalent Fe(5) atoms. In the third Y site, Y(3) is bonded in a 12-coordinate geometry to three equivalent Fe(2), three equivalent Fe(4), and six equivalent Fe(3) atoms. In the fourth Y site, Y(4) is bonded in a 12-coordinate geometry to one Fe(1), two equivalent Fe(3), two equivalent Fe(4), three equivalent Fe(2), and four equivalent Fe(5) atoms. In the fifth Y site, Y(5) is bonded in a 12-coordinate geometry to one Fe(1), one Fe(3), two equivalent Fe(2), two equivalent Fe(4), and six equivalent Fe(5) atoms. There are five inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to three equivalent Y(4), three equivalent Y(5), three equivalent Fe(2), and three equivalent Fe(3) atoms to form a mixture of face, corner, and edge-sharing FeY6Fe6 cuboctahedra. In the second Fe site, Fe(2) is bonded to one Y(3), two equivalent Y(5), three equivalent Y(4), one Fe(1), one Fe(4), two equivalent Fe(2), and two equivalent Fe(5) atoms to form a mixture of face, corner, and edge-sharing FeY6Fe6 cuboctahedra. In the third Fe site, Fe(5) is bonded to one Y(2), two equivalent Y(4), three equivalent Y(5), one Fe(2), one Fe(4), and four equivalent Fe(5) atoms to form a mixture of face, corner, and edge-sharing FeY6Fe6 cuboctahedra. In the fourth Fe site, Fe(3) is bonded to one Y(1), one Y(5), two equivalent Y(3), two equivalent Y(4), one Fe(1), two equivalent Fe(4), and three equivalent Fe(3) atoms to form a mixture of face, corner, and edge-sharing FeY6Fe6 cuboctahedra. In the fifth Fe site, Fe(4) is bonded to one Y(2), one Y(3), two equivalent Y(4), two equivalent Y(5), one Fe(2), one Fe(4), two equivalent Fe(3), and two equivalent Fe(5) atoms to form a mixture of face, corner, and edge-sharing FeY6Fe6 cuboctahedra.
YFe2 is Cubic Laves structured and crystallizes in the cubic I-43m space group. There are five inequivalent Y sites. In the first Y site, Y(1) is bonded in a 12-coordinate geometry to twelve equivalent Fe(3) atoms. All Y(1)-Fe(3) bond lengths are 3.00 Å. In the second Y site, Y(2) is bonded in a 12-coordinate geometry to four equivalent Fe(4) and eight equivalent Fe(5) atoms. All Y(2)-Fe(4) bond lengths are 3.02 Å. All Y(2)-Fe(5) bond lengths are 3.01 Å. In the third Y site, Y(3) is bonded in a 12-coordinate geometry to three equivalent Fe(2), three equivalent Fe(4), and six equivalent Fe(3) atoms. All Y(3)-Fe(2) bond lengths are 3.04 Å. All Y(3)-Fe(4) bond lengths are 3.00 Å. All Y(3)-Fe(3) bond lengths are 3.01 Å. In the fourth Y site, Y(4) is bonded in a 12-coordinate geometry to one Fe(1), two equivalent Fe(3), two equivalent Fe(4), three equivalent Fe(2), and four equivalent Fe(5) atoms. The Y(4)-Fe(1) bond length is 3.05 Å. Both Y(4)-Fe(3) bond lengths are 3.05 Å. Both Y(4)-Fe(4) bond lengths are 2.99 Å. All Y(4)-Fe(2) bond lengths are 3.00 Å. There are two shorter (2.99 Å) and two longer (3.01 Å) Y(4)-Fe(5) bond lengths. In the fifth Y site, Y(5) is bonded in a 12-coordinate geometry to one Fe(1), one Fe(3), two equivalent Fe(2), two equivalent Fe(4), and six equivalent Fe(5) atoms. The Y(5)-Fe(1) bond length is 3.01 Å. The Y(5)-Fe(3) bond length is 2.97 Å. Both Y(5)-Fe(2) bond lengths are 3.00 Å. Both Y(5)-Fe(4) bond lengths are 2.98 Å. There are four shorter (3.02 Å) and two longer (3.03 Å) Y(5)-Fe(5) bond lengths. There are five inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to three equivalent Y(4), three equivalent Y(5), three equivalent Fe(2), and three equivalent Fe(3) atoms to form a mixture of face, corner, and edge-sharing FeY6Fe6 cuboctahedra. All Fe(1)-Fe(2) bond lengths are 2.56 Å. All Fe(1)-Fe(3) bond lengths are 2.54 Å. In the second Fe site, Fe(2) is bonded to one Y(3), two equivalent Y(5), three equivalent Y(4), one Fe(1), one Fe(4), two equivalent Fe(2), and two equivalent Fe(5) atoms to form a mixture of face, corner, and edge-sharing FeY6Fe6 cuboctahedra. The Fe(2)-Fe(4) bond length is 2.58 Å. Both Fe(2)-Fe(2) bond lengths are 2.56 Å. Both Fe(2)-Fe(5) bond lengths are 2.57 Å. In the third Fe site, Fe(5) is bonded to one Y(2), two equivalent Y(4), three equivalent Y(5), one Fe(2), one Fe(4), and four equivalent Fe(5) atoms to form a mixture of face, corner, and edge-sharing FeY6Fe6 cuboctahedra. The Fe(5)-Fe(4) bond length is 2.56 Å. There are two shorter (2.55 Å) and two longer (2.56 Å) Fe(5)-Fe(5) bond lengths. In the fourth Fe site, Fe(3) is bonded to one Y(1), one Y(5), two equivalent Y(3), two equivalent Y(4), one Fe(1), two equivalent Fe(4), and three equivalent Fe(3) atoms to form a mixture of face, corner, and edge-sharing FeY6Fe6 cuboctahedra. Both Fe(3)-Fe(4) bond lengths are 2.58 Å. There is one shorter (2.53 Å) and two longer (2.58 Å) Fe(3)-Fe(3) bond lengths. In the fifth Fe site, Fe(4) is bonded to one Y(2), one Y(3), two equivalent Y(4), two equivalent Y(5), one Fe(2), one Fe(4), two equivalent Fe(3), and two equivalent Fe(5) atoms to form a mixture of face, corner, and edge-sharing FeY6Fe6 cuboctahedra. The Fe(4)-Fe(4) bond length is 2.63 Å.