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DOE OSTI2020

Materials Data on YCuPb by Materials Project

YCuPb crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Y is bonded in a 12-coordinate geometry to six equivalent Cu and six equivalent Pb atoms. There are three shorter (2.98 Å) and three longer (3.59 Å) Y–Cu bond lengths. There are three shorter (3.17 Å) and three longer (3.34 Å) Y–Pb bond lengths. Cu is bonded in a 10-coordinate geometry to six equivalent Y and four equivalent Pb atoms. There are three shorter (2.76 Å) and one longer (3.00 Å) Cu–Pb bond lengths. Pb is bonded in a 10-coordinate geometry to six equivalent Y and four equivalent Cu atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Y5CuPb3 by Materials Project

Y5CuPb3 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded in a 7-coordinate geometry to two equivalent Cu and five equivalent Pb atoms. Both Y–Cu bond lengths are 2.82 Å. There are a spread of Y–Pb bond distances ranging from 3.08–3.61 Å. In the second Y site, Y is bonded to six equivalent Pb atoms to form a mixture of distorted corner, edge, and face-sharing YPb6 octahedra. The corner-sharing octahedral tilt angles are 35°. All Y–Pb bond lengths are 3.24 Å. Cu is bonded to six equivalent Y atoms to form face-sharing CuY6 octahedra. Pb is bonded in a 9-coordinate geometry to nine Y atoms.

36 MATERIALS SCIENCE↗