Y4ZrSi3 crystallizes in the trigonal P-31m space group. There are two inequivalent Y sites. In the first Y site, Y(1) is bonded in a 8-coordinate geometry to two equivalent Zr(1) and six equivalent Si(1) atoms. In the second Y site, Y(2) is bonded in a 5-coordinate geometry to five equivalent Si(1) atoms. Zr(1) is bonded in a 6-coordinate geometry to two equivalent Y(1) and six equivalent Si(1) atoms. Si(1) is bonded in a 9-coordinate geometry to two equivalent Y(1), five equivalent Y(2), and two equivalent Zr(1) atoms.
Y4ZrSi3 crystallizes in the trigonal P-31m space group. There are two inequivalent Y sites. In the first Y site, Y(1) is bonded in a 8-coordinate geometry to two equivalent Zr(1) and six equivalent Si(1) atoms. Both Y(1)-Zr(1) bond lengths are 3.10 Å. All Y(1)-Si(1) bond lengths are 3.08 Å. In the second Y site, Y(2) is bonded in a 5-coordinate geometry to five equivalent Si(1) atoms. There are a spread of Y(2)-Si(1) bond distances ranging from 2.91-3.54 Å. Zr(1) is bonded in a 6-coordinate geometry to two equivalent Y(1) and six equivalent Si(1) atoms. All Zr(1)-Si(1) bond lengths are 2.91 Å. Si(1) is bonded in a 9-coordinate geometry to two equivalent Y(1), five equivalent Y(2), and two equivalent Zr(1) atoms.