Materials Data on Al39Fe7Cu24 by Materials Project
Fe7Cu24Al39 crystallizes in the cubic Pm-3 space group. The structure is three-dimensional. there are three inequivalent Fe sites. In the first Fe site, Fe is bonded to twelve equivalent Fe atoms to form face-sharing FeFe12 cuboctahedra. All Fe–Fe bond lengths are 2.46 Å. In the second Fe site, Fe is bonded to six Fe, three Cu, and three equivalent Al atoms to form distorted FeAl3Fe6Cu3 cuboctahedra that share a cornercorner with one FeAl3Fe6Cu3 cuboctahedra and faces with eleven FeFe12 cuboctahedra. There are one shorter (2.27 Å) and four longer (2.67 Å) Fe–Fe bond lengths. There are two shorter (2.60 Å) and one longer (2.93 Å) Fe–Cu bond lengths. There are one shorter (2.50 Å) and two longer (2.81 Å) Fe–Al bond lengths. In the third Fe site, Fe is bonded in a cuboctahedral geometry to twelve equivalent Al atoms. All Fe–Al bond lengths are 2.60 Å. There are four inequivalent Cu sites. In the first Cu site, Cu is bonded in a 10-coordinate geometry to ten Al atoms. There are a spread of Cu–Al bond distances ranging from 2.55–2.80 Å. In the second Cu site, Cu is bonded in a 6-coordinate geometry to two equivalent Fe and six Al atoms. There are two shorter (2.46 Å) and four longer (2.55 Å) Cu–Al bond lengths. In the third Cu site, Cu is bonded in a 9-coordinate geometry to nine Al atoms. There are a spread of Cu–Al bond distances ranging from 2.58–2.70 Å. In the fourth Cu site, Cu is bonded in a 7-coordinate geometry to one Fe and six Al atoms. There are a spread of Cu–Al bond distances ranging from 2.50–2.68 Å. There are six inequivalent Al sites. In the first Al site, Al is bonded in a 6-coordinate geometry to three equivalent Fe and five Cu atoms. In the second Al site, Al is bonded in a 6-coordinate geometry to six Cu atoms. In the third Al site, Al is bonded in a 2-coordinate geometry to one Fe and one Cu atom. In the fourth Al site, Al is bonded in a 4-coordinate geometry to four Cu atoms. In the fifth Al site, Al is bonded in a 11-coordinate geometry to five Cu atoms. In the sixth Al site, Al is bonded in a 5-coordinate geometry to five Cu atoms.