Zr3Bi crystallizes in the tetragonal I-4 space group. There are three inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 3-coordinate geometry to three equivalent Bi(1) atoms. In the second Zr site, Zr(3) is bonded in a distorted water-like geometry to two equivalent Bi(1) atoms. In the third Zr site, Zr(2) is bonded in a 4-coordinate geometry to four equivalent Bi(1) atoms. Bi(1) is bonded in a 9-coordinate geometry to two equivalent Zr(3), three equivalent Zr(1), and four equivalent Zr(2) atoms.
Zr3Bi crystallizes in the tetragonal I-4 space group. There are three inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 3-coordinate geometry to three equivalent Bi(1) atoms. There are a spread of Zr(1)-Bi(1) bond distances ranging from 2.96-3.15 Å. In the second Zr site, Zr(3) is bonded in a distorted water-like geometry to two equivalent Bi(1) atoms. There is one shorter (2.99 Å) and one longer (3.15 Å) Zr(3)-Bi(1) bond length. In the third Zr site, Zr(2) is bonded in a 4-coordinate geometry to four equivalent Bi(1) atoms. There are a spread of Zr(2)-Bi(1) bond distances ranging from 3.00-3.03 Å. Bi(1) is bonded in a 9-coordinate geometry to two equivalent Zr(3), three equivalent Zr(1), and four equivalent Zr(2) atoms.