Materials Data on In9Cu11 by Materials Project

Abstract

Cu11In9 crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. there are seven inequivalent Cu sites. In the first Cu site, Cu is bonded in a 10-coordinate geometry to four Cu and six In atoms. There are two shorter (2.60 Å) and two longer (2.83 Å) Cu–Cu bond lengths. There are four shorter (2.70 Å) and two longer (2.74 Å) Cu–In bond lengths. In the second Cu site, Cu is bonded in a 10-coordinate geometry to four Cu and six In atoms. There are two shorter (2.74 Å) and two longer (2.75 Å) Cu–Cu bond lengths. There are four shorter (2.68 Å) and two longer (2.82 Å) Cu–In bond lengths. In the third Cu site, Cu is bonded in a 11-coordinate geometry to four Cu and seven In atoms. There are one shorter (2.75 Å) and two longer (2.80 Å) Cu–Cu bond lengths. There are a spread of Cu–In bond distances ranging from 2.62–2.97 Å. In the fourth Cu site, Cu is bonded in a 11-coordinate geometry to five Cu and six In atoms. There are one shorter (2.48 Å) and three longer (2.72 Å) Cu–Cu bond lengths. There are a spread of Cu–In bond distances ranging from 2.69–2.94 Å. In the fifth Cu site, Cu is bonded in a 5-coordinate geometry to six Cu and five In atoms. Both Cu–Cu bond lengths are 2.78 Å. There are a spread of Cu–In bond distances ranging from 2.66–2.74 Å. In the sixth Cu site, Cu is bonded in a 11-coordinate geometry to four Cu and seven In atoms. There are a spread of Cu–In bond distances ranging from 2.72–2.89 Å. In the seventh Cu site, Cu is bonded to six Cu and six In atoms to form face-sharing CuIn6Cu6 cuboctahedra. There are two shorter (2.96 Å) and four longer (3.01 Å) Cu–In bond lengths. There are five inequivalent In sites. In the first In site, In is bonded in a 4-coordinate geometry to eight Cu and two equivalent In atoms. Both In–In bond lengths are 3.14 Å. In the second In site, In is bonded in a 6-coordinate geometry to six Cu and two equivalent In atoms. In the third In site, In is bonded in a 7-coordinate geometry to eight Cu atoms. In the fourth In site, In is bonded in a 9-coordinate geometry to nine Cu atoms. In the fifth In site, In is bonded in a 12-coordinate geometry to six Cu atoms.