Yb2Zr2O7 crystallizes in the orthorhombic Pmma space group. There are two inequivalent Yb sites. In the first Yb site, Yb(1) is bonded in a 6-coordinate geometry to two equivalent O(2), two equivalent O(4), and two equivalent O(5) atoms. In the second Yb site, Yb(2) is bonded in a 6-coordinate geometry to two equivalent O(3) and four equivalent O(5) atoms. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a distorted body-centered cubic geometry to two equivalent O(1), two equivalent O(2), two equivalent O(3), and two equivalent O(5) atoms. In the second Zr site, Zr(2) is bonded in a body-centered cubic geometry to two equivalent O(1), two equivalent O(4), and four equivalent O(2) atoms. There are five inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Zr(1) and two equivalent Zr(2) atoms to form OZr4 tetrahedra that share corners with two equivalent O(3)Yb2Zr2 tetrahedra, corners with two equivalent O(4)Yb2Zr2 tetrahedra, corners with four equivalent O(5)Yb3Zr tetrahedra, corners with four equivalent O(1)Zr4 tetrahedra, corners with four equivalent O(2)YbZr3 trigonal pyramids,  an edgeedge with one O(3)Yb2Zr2 tetrahedra,  an edgeedge with one O(4)Yb2Zr2 tetrahedra, and edges with four equivalent O(2)YbZr3 trigonal pyramids. In the second O site, O(2) is bonded to one Yb(1), one Zr(1), and two equivalent Zr(2) atoms to form OYbZr3 trigonal pyramids that share corners with two equivalent O(3)Yb2Zr2 tetrahedra, corners with two equivalent O(4)Yb2Zr2 tetrahedra, corners with two equivalent O(5)Yb3Zr tetrahedra, corners with two equivalent O(1)Zr4 tetrahedra, corners with six equivalent O(2)YbZr3 trigonal pyramids,  an edgeedge with one O(5)Yb3Zr tetrahedra, edges with two equivalent O(4)Yb2Zr2 tetrahedra, edges with two equivalent O(1)Zr4 tetrahedra, and  an edgeedge with one O(2)YbZr3 trigonal pyramid. In the third O site, O(3) is bonded to two equivalent Yb(2) and two equivalent Zr(1) atoms to form OYb2Zr2 tetrahedra that share corners with two equivalent O(1)Zr4 tetrahedra, corners with four equivalent O(3)Yb2Zr2 tetrahedra, corners with four equivalent O(5)Yb3Zr tetrahedra, corners with four equivalent O(2)YbZr3 trigonal pyramids,  an edgeedge with one O(1)Zr4 tetrahedra, and edges with four equivalent O(5)Yb3Zr tetrahedra. In the fourth O site, O(4) is bonded to two equivalent Yb(1) and two equivalent Zr(2) atoms to form OYb2Zr2 tetrahedra that share corners with two equivalent O(1)Zr4 tetrahedra, corners with four equivalent O(4)Yb2Zr2 tetrahedra, corners with four equivalent O(5)Yb3Zr tetrahedra, corners with four equivalent O(2)YbZr3 trigonal pyramids,  an edgeedge with one O(1)Zr4 tetrahedra, and edges with four equivalent O(2)YbZr3 trigonal pyramids. In the fifth O site, O(5) is bonded to one Yb(1), two equivalent Yb(2), and one Zr(1) atom to form OYb3Zr tetrahedra that share corners with two equivalent O(3)Yb2Zr2 tetrahedra, corners with two equivalent O(4)Yb2Zr2 tetrahedra, corners with two equivalent O(1)Zr4 tetrahedra, corners with six equivalent O(5)Yb3Zr tetrahedra, corners with two equivalent O(2)YbZr3 trigonal pyramids,  an edgeedge with one O(5)Yb3Zr tetrahedra, edges with two equivalent O(3)Yb2Zr2 tetrahedra, and  an edgeedge with one O(2)YbZr3 trigonal pyramid.
Yb2Zr2O7 crystallizes in the orthorhombic Pmma space group. There are two inequivalent Yb sites. In the first Yb site, Yb(1) is bonded in a 6-coordinate geometry to two equivalent O(2), two equivalent O(4), and two equivalent O(5) atoms. Both Yb(1)-O(2) bond lengths are 2.39 Å. Both Yb(1)-O(4) bond lengths are 2.23 Å. Both Yb(1)-O(5) bond lengths are 2.26 Å. In the second Yb site, Yb(2) is bonded in a 6-coordinate geometry to two equivalent O(3) and four equivalent O(5) atoms. Both Yb(2)-O(3) bond lengths are 2.25 Å. All Yb(2)-O(5) bond lengths are 2.35 Å. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a distorted body-centered cubic geometry to two equivalent O(1), two equivalent O(2), two equivalent O(3), and two equivalent O(5) atoms. Both Zr(1)-O(1) bond lengths are 2.44 Å. Both Zr(1)-O(2) bond lengths are 2.32 Å. Both Zr(1)-O(3) bond lengths are 2.13 Å. Both Zr(1)-O(5) bond lengths are 2.16 Å. In the second Zr site, Zr(2) is bonded in a body-centered cubic geometry to two equivalent O(1), two equivalent O(4), and four equivalent O(2) atoms. Both Zr(2)-O(1) bond lengths are 2.29 Å. Both Zr(2)-O(4) bond lengths are 2.16 Å. All Zr(2)-O(2) bond lengths are 2.25 Å. There are five inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Zr(1) and two equivalent Zr(2) atoms to form OZr4 tetrahedra that share corners with two equivalent O(3)Yb2Zr2 tetrahedra, corners with two equivalent O(4)Yb2Zr2 tetrahedra, corners with four equivalent O(5)Yb3Zr tetrahedra, corners with four equivalent O(1)Zr4 tetrahedra, corners with four equivalent O(2)YbZr3 trigonal pyramids,  an edgeedge with one O(3)Yb2Zr2 tetrahedra,  an edgeedge with one O(4)Yb2Zr2 tetrahedra, and edges with four equivalent O(2)YbZr3 trigonal pyramids. In the second O site, O(2) is bonded to one Yb(1), one Zr(1), and two equivalent Zr(2) atoms to form OYbZr3 trigonal pyramids that share corners with two equivalent O(3)Yb2Zr2 tetrahedra, corners with two equivalent O(4)Yb2Zr2 tetrahedra, corners with two equivalent O(5)Yb3Zr tetrahedra, corners with two equivalent O(1)Zr4 tetrahedra, corners with six equivalent O(2)YbZr3 trigonal pyramids,  an edgeedge with one O(5)Yb3Zr tetrahedra, edges with two equivalent O(4)Yb2Zr2 tetrahedra, edges with two equivalent O(1)Zr4 tetrahedra, and  an edgeedge with one O(2)YbZr3 trigonal pyramid. In the third O site, O(3) is bonded to two equivalent Yb(2) and two equivalent Zr(1) atoms to form OYb2Zr2 tetrahedra that share corners with two equivalent O(1)Zr4 tetrahedra, corners with four equivalent O(3)Yb2Zr2 tetrahedra, corners with four equivalent O(5)Yb3Zr tetrahedra, corners with four equivalent O(2)YbZr3 trigonal pyramids,  an edgeedge with one O(1)Zr4 tetrahedra, and edges with four equivalent O(5)Yb3Zr tetrahedra. In the fourth O site, O(4) is bonded to two equivalent Yb(1) and two equivalent Zr(2) atoms to form OYb2Zr2 tetrahedra that share corners with two equivalent O(1)Zr4 tetrahedra, corners with four equivalent O(4)Yb2Zr2 tetrahedra, corners with four equivalent O(5)Yb3Zr tetrahedra, corners with four equivalent O(2)YbZr3 trigonal pyramids,  an edgeedge with one O(1)Zr4 tetrahedra, and edges with four equivalent O(2)YbZr3 trigonal pyramids. In the fifth O site, O(5) is bonded to one Yb(1), two equivalent Yb(2), and one Zr(1) atom to form OYb3Zr tetrahedra that share corners with two equivalent O(3)Yb2Zr2 tetrahedra, corners with two equivalent O(4)Yb2Zr2 tetrahedra, corners with two equivalent O(1)Zr4 tetrahedra, corners with six equivalent O(5)Yb3Zr tetrahedra, corners with two equivalent O(2)YbZr3 trigonal pyramids,  an edgeedge with one O(5)Yb3Zr tetrahedra, edges with two equivalent O(3)Yb2Zr2 tetrahedra, and  an edgeedge with one O(2)YbZr3 trigonal pyramid.