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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on K3Cu3As2 by Materials Project

K3Cu3As2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to four equivalent As3- atoms to form KAs4 trigonal pyramids that share corners with three equivalent KAs6 cuboctahedra, corners with six equivalent KAs4 trigonal pyramids, edges with three equivalent KAs4 trigonal pyramids, and faces with three equivalent KAs6 cuboctahedra. All K–As bond lengths are 3.36 Å. In the second K1+ site, K1+ is bonded to six equivalent As3- atoms to form distorted KAs6 cuboctahedra that share corners with six equivalent KAs4 trigonal pyramids, edges with six equivalent KAs6 cuboctahedra, and faces with six equivalent KAs4 trigonal pyramids. All K–As bond lengths are 3.79 Å. Cu1+ is bonded in a linear geometry to two equivalent As3- atoms. Both Cu–As bond lengths are 2.37 Å. As3- is bonded in a 10-coordinate geometry to seven K1+ and three equivalent Cu1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K5CuAs2 by Materials Project

KK4CuAs2 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional and consists of two potassium molecules and one K4CuAs2 framework. In the K4CuAs2 framework, there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to four equivalent As3- atoms to form a mixture of distorted edge and corner-sharing KAs4 tetrahedra. There are one shorter (3.33 Å) and three longer (3.65 Å) K–As bond lengths. In the second K1+ site, K1+ is bonded in a trigonal planar geometry to three equivalent As3- atoms. All K–As bond lengths are 3.36 Å. Cu1+ is bonded in a linear geometry to two equivalent As3- atoms. Both Cu–As bond lengths are 2.34 Å. As3- is bonded in a 8-coordinate geometry to seven K1+ and one Cu1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2CuAs by Materials Project

K2CuAs crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. K1+ is bonded in a 4-coordinate geometry to four equivalent As3- atoms. There are a spread of K–As bond distances ranging from 3.42–3.54 Å. Cu1+ is bonded in a linear geometry to two equivalent As3- atoms. Both Cu–As bond lengths are 2.36 Å. As3- is bonded in a 10-coordinate geometry to eight equivalent K1+ and two equivalent Cu1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K(Cu2As)2 by Materials Project

K(Cu2As)2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. K1+ is bonded to six equivalent As3- atoms to form distorted edge-sharing KAs6 octahedra. All K–As bond lengths are 3.37 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 four equivalent As3- atoms. There are one shorter (2.50 Å) and three longer (2.76 Å) Cu–As bond lengths. In the second Cu+1.25+ site, Cu+1.25+ is bonded in a distorted trigonal non-coplanar geometry to three equivalent As3- atoms. All Cu–As bond lengths are 2.44 Å. As3- is bonded in a 10-coordinate geometry to three equivalent K1+ and seven Cu+1.25+ atoms.

36 MATERIALS SCIENCE↗