La3ZrSb5 crystallizes in the hexagonal P6_3/mcm space group. La(1) is bonded in a 9-coordinate geometry to four equivalent Sb(1) and five equivalent Sb(2) atoms. Zr(1) is bonded to six equivalent Sb(2) atoms to form face-sharing ZrSb6 octahedra. There are two inequivalent Sb sites. In the first Sb site, Sb(1) is bonded in a 8-coordinate geometry to six equivalent La(1) and two equivalent Sb(1) atoms. In the second Sb site, Sb(2) is bonded to five equivalent La(1) and two equivalent Zr(1) atoms to form a mixture of distorted edge, face, and corner-sharing SbLa5Zr2 pentagonal bipyramids.
La3ZrSb5 crystallizes in the hexagonal P6_3/mcm space group. La(1) is bonded in a 9-coordinate geometry to four equivalent Sb(1) and five equivalent Sb(2) atoms. All La(1)-Sb(1) bond lengths are 3.43 Å. There are a spread of La(1)-Sb(2) bond distances ranging from 3.28-3.52 Å. Zr(1) is bonded to six equivalent Sb(2) atoms to form face-sharing ZrSb6 octahedra. All Zr(1)-Sb(2) bond lengths are 2.97 Å. There are two inequivalent Sb sites. In the first Sb site, Sb(1) is bonded in a 8-coordinate geometry to six equivalent La(1) and two equivalent Sb(1) atoms. Both Sb(1)-Sb(1) bond lengths are 3.17 Å. In the second Sb site, Sb(2) is bonded to five equivalent La(1) and two equivalent Zr(1) atoms to form a mixture of distorted edge, face, and corner-sharing SbLa5Zr2 pentagonal bipyramids.