YFe2 is Cubic Laves-like structured and crystallizes in the tetragonal I-4 space group. There are four inequivalent Y sites. In the first Y site, Y(1) is bonded in a 12-coordinate geometry to four equivalent Fe(1), four equivalent Fe(4), and four equivalent Fe(5) atoms. In the second Y site, Y(2) is bonded in a 12-coordinate geometry to four equivalent Fe(2), four equivalent Fe(3), and four equivalent Fe(5) atoms. In the third Y site, Y(3) is bonded in a 12-coordinate geometry to two equivalent Fe(2), two equivalent Fe(3), two equivalent Fe(5), three equivalent Fe(1), and three equivalent Fe(4) atoms. In the fourth Y site, Y(4) is bonded in a 12-coordinate geometry to two equivalent Fe(1), two equivalent Fe(4), two equivalent Fe(5), three equivalent Fe(2), and three equivalent Fe(3) atoms. There are five inequivalent Fe sites. In the first Fe site, Fe(4) is bonded to one Y(1), two equivalent Y(4), three equivalent Y(3), one Fe(1), one Fe(2), two equivalent Fe(3), and two equivalent Fe(5) atoms to form a mixture of edge, corner, and face-sharing FeY6Fe6 cuboctahedra. In the second Fe site, Fe(5) is bonded to one Y(1), one Y(2), two equivalent Y(3), two equivalent Y(4), one Fe(1), one Fe(2), two equivalent Fe(3), and two equivalent Fe(4) atoms to form a mixture of edge, corner, and face-sharing FeY6Fe6 cuboctahedra. In the third Fe site, Fe(1) is bonded to one Y(1), two equivalent Y(4), three equivalent Y(3), one Fe(3), one Fe(4), one Fe(5), and three equivalent Fe(1) atoms to form a mixture of edge, corner, and face-sharing FeY6Fe6 cuboctahedra. In the fourth Fe site, Fe(2) is bonded to one Y(2), two equivalent Y(3), three equivalent Y(4), one Fe(3), one Fe(4), one Fe(5), and three equivalent Fe(2) atoms to form a mixture of edge, corner, and face-sharing FeY6Fe6 cuboctahedra. In the fifth Fe site, Fe(3) is bonded to one Y(2), two equivalent Y(3), three equivalent Y(4), one Fe(1), one Fe(2), two equivalent Fe(4), and two equivalent Fe(5) atoms to form a mixture of edge, corner, and face-sharing FeY6Fe6 cuboctahedra.
YFe2 is Cubic Laves-like structured and crystallizes in the tetragonal I-4 space group. There are four inequivalent Y sites. In the first Y site, Y(1) is bonded in a 12-coordinate geometry to four equivalent Fe(1), four equivalent Fe(4), and four equivalent Fe(5) atoms. All Y(1)-Fe(1) bond lengths are 3.03 Å. All Y(1)-Fe(4) bond lengths are 3.02 Å. All Y(1)-Fe(5) bond lengths are 3.01 Å. In the second Y site, Y(2) is bonded in a 12-coordinate geometry to four equivalent Fe(2), four equivalent Fe(3), and four equivalent Fe(5) atoms. All Y(2)-Fe(2) bond lengths are 3.02 Å. All Y(2)-Fe(3) 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 two equivalent Fe(2), two equivalent Fe(3), two equivalent Fe(5), three equivalent Fe(1), and three equivalent Fe(4) atoms. There is one shorter (3.01 Å) and one longer (3.03 Å) Y(3)-Fe(2) bond length. There is one shorter (3.00 Å) and one longer (3.03 Å) Y(3)-Fe(3) bond length. There is one shorter (3.01 Å) and one longer (3.04 Å) Y(3)-Fe(5) bond length. There is one shorter (3.01 Å) and two longer (3.04 Å) Y(3)-Fe(1) bond lengths. There are a spread of Y(3)-Fe(4) bond distances ranging from 2.99-3.03 Å. In the fourth Y site, Y(4) is bonded in a 12-coordinate geometry to two equivalent Fe(1), two equivalent Fe(4), two equivalent Fe(5), three equivalent Fe(2), and three equivalent Fe(3) atoms. There is one shorter (2.98 Å) and one longer (3.01 Å) Y(4)-Fe(1) bond length. There is one shorter (3.02 Å) and one longer (3.04 Å) Y(4)-Fe(4) bond length. There is one shorter (3.00 Å) and one longer (3.01 Å) Y(4)-Fe(5) bond length. There are a spread of Y(4)-Fe(2) bond distances ranging from 3.02-3.06 Å. There are a spread of Y(4)-Fe(3) bond distances ranging from 3.00-3.03 Å. There are five inequivalent Fe sites. In the first Fe site, Fe(4) is bonded to one Y(1), two equivalent Y(4), three equivalent Y(3), one Fe(1), one Fe(2), two equivalent Fe(3), and two equivalent Fe(5) atoms to form a mixture of edge, corner, and face-sharing FeY6Fe6 cuboctahedra. The Fe(4)-Fe(1) bond length is 2.58 Å. The Fe(4)-Fe(2) bond length is 2.55 Å. There is one shorter (2.54 Å) and one longer (2.62 Å) Fe(4)-Fe(3) bond length. There is one shorter (2.56 Å) and one longer (2.60 Å) Fe(4)-Fe(5) bond length. In the second Fe site, Fe(5) is bonded to one Y(1), one Y(2), two equivalent Y(3), two equivalent Y(4), one Fe(1), one Fe(2), two equivalent Fe(3), and two equivalent Fe(4) atoms to form a mixture of edge, corner, and face-sharing FeY6Fe6 cuboctahedra. The Fe(5)-Fe(1) bond length is 2.57 Å. The Fe(5)-Fe(2) bond length is 2.61 Å. There is one shorter (2.56 Å) and one longer (2.59 Å) Fe(5)-Fe(3) bond length. In the third Fe site, Fe(1) is bonded to one Y(1), two equivalent Y(4), three equivalent Y(3), one Fe(3), one Fe(4), one Fe(5), and three equivalent Fe(1) atoms to form a mixture of edge, corner, and face-sharing FeY6Fe6 cuboctahedra. The Fe(1)-Fe(3) bond length is 2.60 Å. There is one shorter (2.55 Å) and two longer (2.56 Å) Fe(1)-Fe(1) bond lengths. In the fourth Fe site, Fe(2) is bonded to one Y(2), two equivalent Y(3), three equivalent Y(4), one Fe(3), one Fe(4), one Fe(5), and three equivalent Fe(2) atoms to form a mixture of edge, corner, and face-sharing FeY6Fe6 cuboctahedra. The Fe(2)-Fe(3) bond length is 2.56 Å. There is one shorter (2.54 Å) and two longer (2.56 Å) Fe(2)-Fe(2) bond lengths. In the fifth Fe site, Fe(3) is bonded to one Y(2), two equivalent Y(3), three equivalent Y(4), one Fe(1), one Fe(2), two equivalent Fe(4), and two equivalent Fe(5) atoms to form a mixture of edge, corner, and face-sharing FeY6Fe6 cuboctahedra.