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DOE OSTI2020

Materials Data on Cu2Sb by Materials Project

Cu2Sb crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. there are two inequivalent Cu+1.50+ sites. In the first Cu+1.50+ site, Cu+1.50+ is bonded in a 4-coordinate geometry to four equivalent Sb3- atoms. All Cu–Sb bond lengths are 2.73 Å. In the second Cu+1.50+ site, Cu+1.50+ is bonded to five equivalent Sb3- atoms to form a mixture of distorted corner and edge-sharing CuSb5 square pyramids. There are one shorter (2.66 Å) and four longer (2.84 Å) Cu–Sb bond lengths. Sb3- is bonded in a 9-coordinate geometry to nine Cu+1.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K(Cu2Sb)2 by Materials Project

K(Cu2Sb)2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. K1+ is bonded to six equivalent Sb3- atoms to form distorted edge-sharing KSb6 octahedra. All K–Sb bond lengths are 3.50 Å. There are two inequivalent Cu+1.25+ sites. In the first Cu+1.25+ site, Cu+1.25+ is bonded in a 4-coordinate geometry to four equivalent Sb3- atoms. There are one shorter (2.71 Å) and three longer (2.86 Å) Cu–Sb bond lengths. In the second Cu+1.25+ site, Cu+1.25+ is bonded in a trigonal non-coplanar geometry to three equivalent Sb3- atoms. All Cu–Sb bond lengths are 2.60 Å. Sb3- is bonded in a 10-coordinate geometry to three equivalent K1+ and seven Cu+1.25+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na(Cu2Sb)2 by Materials Project

NaCu4Sb2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Na1+ is bonded to six equivalent Sb3- atoms to form edge-sharing NaSb6 octahedra. All Na–Sb bond lengths are 3.26 Å. There are two inequivalent Cu+1.25+ sites. In the first Cu+1.25+ site, Cu+1.25+ is bonded in a 1-coordinate geometry to three equivalent Cu+1.25+ and four equivalent Sb3- atoms. All Cu–Cu bond lengths are 2.56 Å. There are one shorter (2.70 Å) and three longer (2.88 Å) Cu–Sb bond lengths. In the second Cu+1.25+ site, Cu+1.25+ is bonded in a trigonal non-coplanar geometry to three equivalent Cu+1.25+ and three equivalent Sb3- atoms. All Cu–Sb bond lengths are 2.60 Å. Sb3- is bonded in a 10-coordinate geometry to three equivalent Na1+ and seven Cu+1.25+ atoms.

36 MATERIALS SCIENCE↗