Materials Data on In3Cu7 by Materials Project

Abstract

Cu7In3 is Bergman Structure: Mg32(Al,Zn)49 Bergman-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are fifteen inequivalent Cu sites. In the first Cu site, Cu is bonded to eight Cu and four In atoms to form corner-sharing CuIn4Cu8 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.51–2.66 Å. There are two shorter (2.70 Å) and two longer (2.79 Å) Cu–In bond lengths. In the second Cu site, Cu is bonded to eight Cu and four In atoms to form CuIn4Cu8 cuboctahedra that share corners with two equivalent CuIn4Cu8 cuboctahedra and faces with two equivalent CuIn5Cu7 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.56–2.69 Å. There are two shorter (2.68 Å) and two longer (2.75 Å) Cu–In bond lengths. In the third Cu site, Cu is bonded in a 4-coordinate geometry to eight Cu and five In atoms. There are a spread of Cu–Cu bond distances ranging from 2.49–2.91 Å. There are a spread of Cu–In bond distances ranging from 2.74–3.07 Å. In the fourth Cu site, Cu is bonded in a 12-coordinate geometry to six Cu and six In atoms. There are a spread of Cu–Cu bond distances ranging from 2.62–2.82 Å. There are a spread of Cu–In bond distances ranging from 2.73–3.03 Å. In the fifth Cu site, Cu is bonded to seven Cu and five In atoms to form distorted CuIn5Cu7 cuboctahedra that share corners with two equivalent CuIn4Cu8 cuboctahedra, an edgeedge with one CuIn5Cu7 cuboctahedra, and a faceface with one CuIn4Cu8 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.57–2.71 Å. There are a spread of Cu–In bond distances ranging from 2.72–2.95 Å. In the sixth Cu site, Cu is bonded in a 3-coordinate geometry to eight Cu and five In atoms. There are a spread of Cu–Cu bond distances ranging from 2.58–3.01 Å. There are a spread of Cu–In bond distances ranging from 2.72–3.12 Å. In the seventh Cu site, Cu is bonded in a 12-coordinate geometry to seven Cu and five In atoms. There are a spread of Cu–Cu bond distances ranging from 2.55–3.11 Å. There are a spread of Cu–In bond distances ranging from 2.67–2.90 Å. In the eighth Cu site, Cu is bonded in a 12-coordinate geometry to nine Cu and four In atoms. There are a spread of Cu–Cu bond distances ranging from 2.60–3.12 Å. There are a spread of Cu–In bond distances ranging from 2.65–2.93 Å. In the ninth Cu site, Cu is bonded in a distorted q6 geometry to eight Cu and four In atoms. There are a spread of Cu–Cu bond distances ranging from 2.55–2.70 Å. There are a spread of Cu–In bond distances ranging from 2.77–2.97 Å. In the tenth Cu site, Cu is bonded in a 12-coordinate geometry to six Cu and six In atoms. There are a spread of Cu–Cu bond distances ranging from 2.58–2.95 Å. There are a spread of Cu–In bond distances ranging from 2.70–2.97 Å. In the eleventh Cu site, Cu is bonded in a 4-coordinate geometry to nine Cu and four In atoms. There are one shorter (2.62 Å) and one longer (2.63 Å) Cu–Cu bond lengths. There are a spread of Cu–In bond distances ranging from 2.66–2.90 Å. In the twelfth Cu site, Cu is bonded in a 12-coordinate geometry to eight Cu and four In atoms. The Cu–Cu bond length is 2.57 Å. There are a spread of Cu–In bond distances ranging from 2.79–2.90 Å. In the thirteenth Cu site, Cu is bonded in a 11-coordinate geometry to six Cu and five In atoms. There are a spread of Cu–In bond distances ranging from 2.61–2.83 Å. In the fourteenth Cu site, Cu is bonded in a 11-coordinate geometry to six Cu and five In atoms. There are a spread of Cu–In bond distances ranging from 2.63–2.76 Å. In the fifteenth Cu site, Cu is bonded in a distorted q6 geometry to eight Cu and four In atoms. There are a spread of Cu–In bond distances ranging from 2.80–2.93 Å. There are six inequivalent In sites. In the first In site, In is bonded in a 12-coordinate geometry to eleven Cu and one In atom. The In–In bond length is 3.13 Å. In the second In site, In is bonded in a 9-coordinate geometry to eleven Cu atoms. In the third In site, In is bonded in a 12-coordinate geometry to eleven Cu atoms. In the fourth In site, In is bonded in a 12-coordinate geometry to eleven Cu atoms. In the fifth In site, In is bonded in a 12-coordinate geometry to eleven Cu atoms. In the sixth In site, In is bonded in a 11-coordinate geometry to eleven Cu atoms.