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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on K2CuSb by Materials Project

K2CuSb crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. K1+ is bonded in a 4-coordinate geometry to four equivalent Sb3- atoms. There are one shorter (3.59 Å) and three longer (3.69 Å) K–Sb bond lengths. Cu1+ is bonded in a linear geometry to two equivalent Sb3- atoms. Both Cu–Sb bond lengths are 2.53 Å. Sb3- is bonded in a 10-coordinate geometry to eight equivalent K1+ and two equivalent Cu1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K5CuSb2 by Materials Project

K5CuSb2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 12-coordinate geometry to eight K1+ and six equivalent Sb3- atoms. There are six shorter (3.74 Å) and two longer (3.84 Å) K–K bond lengths. All K–Sb bond lengths are 4.11 Å. In the second K1+ site, K1+ is bonded in a distorted trigonal non-coplanar geometry to one K1+ and three equivalent Sb3- atoms. All K–Sb bond lengths are 3.82 Å. In the third K1+ site, K1+ is bonded to three equivalent K1+ and four equivalent Sb3- atoms to form a mixture of distorted corner, edge, and face-sharing KK3Sb4 tetrahedra. There are three shorter (3.55 Å) and one longer (3.64 Å) K–Sb bond lengths. Cu1+ is bonded in a linear geometry to two equivalent Sb3- atoms. Both Cu–Sb bond lengths are 2.51 Å. Sb3- is bonded in a 8-coordinate geometry to ten K1+ and one Cu1+ atom.

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↗