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DOE OSTI2020

Materials Data on Zr6CuBi2 by Materials Project

Zr6CuBi2 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a 5-coordinate geometry to one Cu and four equivalent Bi atoms. The Zr–Cu bond length is 3.10 Å. All Zr–Bi bond lengths are 3.08 Å. In the second Zr site, Zr is bonded in a 4-coordinate geometry to two equivalent Cu and two equivalent Bi atoms. Both Zr–Cu bond lengths are 2.68 Å. Both Zr–Bi bond lengths are 3.06 Å. Cu is bonded in a 9-coordinate geometry to nine Zr atoms. Bi is bonded in a 9-coordinate geometry to nine Zr atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Zr5CuBi3 by Materials Project

Zr5CuBi3 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded to two equivalent Cu and five equivalent Bi atoms to form a mixture of distorted corner, edge, and face-sharing ZrCu2Bi5 pentagonal bipyramids. Both Zr–Cu bond lengths are 2.74 Å. There are a spread of Zr–Bi bond distances ranging from 3.01–3.15 Å. In the second Zr site, Zr is bonded in a 6-coordinate geometry to two equivalent Zr and six equivalent Bi atoms. Both Zr–Zr bond lengths are 2.96 Å. All Zr–Bi bond lengths are 3.12 Å. Cu is bonded to six equivalent Zr atoms to form face-sharing CuZr6 octahedra. Bi is bonded in a 9-coordinate geometry to nine Zr atoms.

36 MATERIALS SCIENCE↗