Bi2Zr2O7 crystallizes in the cubic Fd-3m space group. Zr(1) is bonded to six equivalent O(1) atoms to form corner-sharing ZrO6 octahedra. The corner-sharing octahedral tilt angles are 51°. Bi(1) is bonded in a distorted body-centered cubic geometry to two equivalent O(2) and six equivalent O(1) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Zr(1) and two equivalent Bi(1) atoms to form distorted OZr2Bi2 tetrahedra that share corners with two equivalent O(2)Bi4 tetrahedra, corners with twelve equivalent O(1)Zr2Bi2 tetrahedra,  an edgeedge with one O(2)Bi4 tetrahedra, and edges with four equivalent O(1)Zr2Bi2 tetrahedra. In the second O site, O(2) is bonded to four equivalent Bi(1) atoms to form OBi4 tetrahedra that share corners with four equivalent O(2)Bi4 tetrahedra, corners with twelve equivalent O(1)Zr2Bi2 tetrahedra, and edges with six equivalent O(1)Zr2Bi2 tetrahedra.
Bi2Zr2O7 crystallizes in the cubic Fd-3m space group. Zr(1) is bonded to six equivalent O(1) atoms to form corner-sharing ZrO6 octahedra. The corner-sharing octahedral tilt angles are 51°. All Zr(1)-O(1) bond lengths are 2.12 Å. Bi(1) is bonded in a distorted body-centered cubic geometry to two equivalent O(2) and six equivalent O(1) atoms. Both Bi(1)-O(2) bond lengths are 2.34 Å. All Bi(1)-O(1) bond lengths are 2.62 Å. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Zr(1) and two equivalent Bi(1) atoms to form distorted OZr2Bi2 tetrahedra that share corners with two equivalent O(2)Bi4 tetrahedra, corners with twelve equivalent O(1)Zr2Bi2 tetrahedra,  an edgeedge with one O(2)Bi4 tetrahedra, and edges with four equivalent O(1)Zr2Bi2 tetrahedra. In the second O site, O(2) is bonded to four equivalent Bi(1) atoms to form OBi4 tetrahedra that share corners with four equivalent O(2)Bi4 tetrahedra, corners with twelve equivalent O(1)Zr2Bi2 tetrahedra, and edges with six equivalent O(1)Zr2Bi2 tetrahedra.