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DOE OSTI2020

Materials Data on ZnBi3 by Materials Project

ZnBi3 is alpha bismuth trifluoride structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Zn is bonded in a distorted body-centered cubic geometry to eight equivalent Bi atoms. All Zn–Bi bond lengths are 3.40 Å. There are two inequivalent Bi sites. In the first Bi site, Bi is bonded to four equivalent Zn and eight Bi atoms to form a mixture of distorted edge, face, and corner-sharing BiZn4Bi8 cuboctahedra. There are four shorter (3.40 Å) and four longer (3.57 Å) Bi–Bi bond lengths. In the second Bi site, Bi is bonded in a distorted body-centered cubic geometry to eight equivalent Bi atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on ZnBi by Materials Project

ZnBi is SC16 CuCl, stable at 5GPa structured and crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Zn is bonded in a 5-coordinate geometry to one Zn and four equivalent Bi atoms. The Zn–Zn bond length is 2.77 Å. There are a spread of Zn–Bi bond distances ranging from 2.80–3.03 Å. Bi is bonded in a 5-coordinate geometry to four equivalent Zn and one Bi atom. The Bi–Bi bond length is 3.05 Å.

36 MATERIALS SCIENCE↗