Materials Data on Cu41Sn11 by Materials Project

Abstract

Cu41Sn11 is Bergman Structure: Mg32(Al,Zn)49 Bergman-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are thirteen inequivalent Cu sites. In the first Cu site, Cu is bonded in a 12-coordinate geometry to nine Cu and three equivalent Sn atoms. There are a spread of Cu–Cu bond distances ranging from 2.53–2.68 Å. All Cu–Sn bond lengths are 2.70 Å. In the second Cu site, Cu is bonded in a 12-coordinate geometry to nine Cu and three equivalent Sn atoms. There are a spread of Cu–Cu bond distances ranging from 2.61–2.90 Å. All Cu–Sn bond lengths are 2.73 Å. In the third Cu site, Cu is bonded in a 12-coordinate geometry to nine Cu and three equivalent Sn atoms. There are a spread of Cu–Cu bond distances ranging from 2.61–2.82 Å. All Cu–Sn bond lengths are 2.67 Å. In the fourth Cu site, Cu is bonded to nine Cu and three equivalent Sn atoms to form face-sharing CuCu9Sn3 cuboctahedra. There are three shorter (2.53 Å) and three longer (2.58 Å) Cu–Cu bond lengths. All Cu–Sn bond lengths are 2.77 Å. In the fifth Cu site, Cu is bonded in a 11-coordinate geometry to eight Cu and three Sn atoms. There are a spread of Cu–Cu bond distances ranging from 2.56–2.81 Å. There are one shorter (2.70 Å) and two longer (2.90 Å) Cu–Sn bond lengths. In the sixth Cu site, Cu is bonded in a 1-coordinate geometry to six Cu and five Sn atoms. There are a spread of Cu–Cu bond distances ranging from 2.56–2.69 Å. There are one shorter (2.61 Å) and four longer (2.89 Å) Cu–Sn bond lengths. In the seventh Cu site, Cu is bonded in a 12-coordinate geometry to nine Cu and three equivalent Sn atoms. There are three shorter (2.58 Å) and three longer (2.65 Å) Cu–Cu bond lengths. All Cu–Sn bond lengths are 2.64 Å. In the eighth Cu site, Cu is bonded in a distorted q6 geometry to nine Cu and three equivalent Sn atoms. All Cu–Cu bond lengths are 2.57 Å. All Cu–Sn bond lengths are 2.82 Å. In the ninth Cu site, Cu is bonded in a 10-coordinate geometry to seven Cu and three Sn atoms. There are one shorter (2.47 Å) and two longer (2.72 Å) Cu–Cu bond lengths. There are one shorter (2.75 Å) and two longer (2.84 Å) Cu–Sn bond lengths. In the tenth Cu site, Cu is bonded in a 2-coordinate geometry to eleven Cu and two equivalent Sn atoms. There are two shorter (2.58 Å) and one longer (2.67 Å) Cu–Cu bond lengths. Both Cu–Sn bond lengths are 2.55 Å. In the eleventh Cu site, Cu is bonded in a distorted q6 geometry to twelve Cu atoms. All Cu–Cu bond lengths are 2.53 Å. In the twelfth Cu site, Cu is bonded in a 11-coordinate geometry to seven Cu and four Sn atoms. Both Cu–Cu bond lengths are 2.86 Å. There are a spread of Cu–Sn bond distances ranging from 2.59–2.86 Å. In the thirteenth Cu site, Cu is bonded in a 9-coordinate geometry to nine Cu and four Sn atoms. There are two shorter (2.76 Å) and two longer (2.84 Å) Cu–Sn bond lengths. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a 12-coordinate geometry to twelve Cu atoms. In the second Sn site, Sn is bonded in a 11-coordinate geometry to eleven Cu atoms. In the third Sn site, Sn is bonded in a 1-coordinate geometry to thirteen Cu atoms.