YZr5O12 is Fluorite-derived structured and crystallizes in the monoclinic C2 space group. Y(1) is bonded in a body-centered cubic geometry to two equivalent O(3), two equivalent O(4), two equivalent O(5), and two equivalent O(6) atoms. There are three inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a body-centered cubic geometry to two equivalent O(1), two equivalent O(2), two equivalent O(4), and two equivalent O(6) atoms. In the second Zr site, Zr(2) is bonded in a body-centered cubic geometry to one O(1), one O(2), one O(4), one O(6), two equivalent O(3), and two equivalent O(5) atoms. In the third Zr site, Zr(3) is bonded in a body-centered cubic geometry to one O(3), one O(4), one O(5), one O(6), two equivalent O(1), and two equivalent O(2) atoms. There are six inequivalent O sites. In the first O site, O(1) is bonded to one Zr(1), one Zr(2), and two equivalent Zr(3) atoms to form OZr4 tetrahedra that share  a cornercorner with one O(4)YZr3 tetrahedra,  a cornercorner with one O(2)Zr4 tetrahedra, corners with two equivalent O(5)YZr3 tetrahedra, corners with three equivalent O(1)Zr4 tetrahedra, corners with four equivalent O(3)YZr3 tetrahedra, corners with five equivalent O(6)YZr3 tetrahedra,  an edgeedge with one O(5)YZr3 tetrahedra, edges with two equivalent O(4)YZr3 tetrahedra, and edges with three equivalent O(2)Zr4 tetrahedra. In the second O site, O(2) is bonded to one Zr(1), one Zr(2), and two equivalent Zr(3) atoms to form OZr4 tetrahedra that share  a cornercorner with one O(6)YZr3 tetrahedra,  a cornercorner with one O(1)Zr4 tetrahedra, corners with two equivalent O(3)YZr3 tetrahedra, corners with three equivalent O(2)Zr4 tetrahedra, corners with four equivalent O(5)YZr3 tetrahedra, corners with five equivalent O(4)YZr3 tetrahedra,  an edgeedge with one O(3)YZr3 tetrahedra, edges with two equivalent O(6)YZr3 tetrahedra, and edges with three equivalent O(1)Zr4 tetrahedra. In the third O site, O(3) is bonded to one Y(1), one Zr(3), and two equivalent Zr(2) atoms to form OYZr3 tetrahedra that share  a cornercorner with one O(4)YZr3 tetrahedra,  a cornercorner with one O(5)YZr3 tetrahedra, corners with two equivalent O(2)Zr4 tetrahedra, corners with three equivalent O(3)YZr3 tetrahedra, corners with four equivalent O(1)Zr4 tetrahedra, corners with five equivalent O(6)YZr3 tetrahedra,  an edgeedge with one O(2)Zr4 tetrahedra, edges with two equivalent O(4)YZr3 tetrahedra, and edges with three equivalent O(5)YZr3 tetrahedra. In the fourth O site, O(4) is bonded to one Y(1), one Zr(1), one Zr(2), and one Zr(3) atom to form OYZr3 tetrahedra that share  a cornercorner with one O(3)YZr3 tetrahedra,  a cornercorner with one O(1)Zr4 tetrahedra, corners with two equivalent O(4)YZr3 tetrahedra, corners with two equivalent O(6)YZr3 tetrahedra, corners with five equivalent O(5)YZr3 tetrahedra, corners with five equivalent O(2)Zr4 tetrahedra, edges with two equivalent O(3)YZr3 tetrahedra, edges with two equivalent O(6)YZr3 tetrahedra, and edges with two equivalent O(1)Zr4 tetrahedra. In the fifth O site, O(5) is bonded to one Y(1), one Zr(3), and two equivalent Zr(2) atoms to form OYZr3 tetrahedra that share  a cornercorner with one O(3)YZr3 tetrahedra,  a cornercorner with one O(6)YZr3 tetrahedra, corners with two equivalent O(1)Zr4 tetrahedra, corners with three equivalent O(5)YZr3 tetrahedra, corners with four equivalent O(2)Zr4 tetrahedra, corners with five equivalent O(4)YZr3 tetrahedra,  an edgeedge with one O(1)Zr4 tetrahedra, edges with two equivalent O(6)YZr3 tetrahedra, and edges with three equivalent O(3)YZr3 tetrahedra. In the sixth O site, O(6) is bonded to one Y(1), one Zr(1), one Zr(2), and one Zr(3) atom to form OYZr3 tetrahedra that share  a cornercorner with one O(5)YZr3 tetrahedra,  a cornercorner with one O(2)Zr4 tetrahedra, corners with two equivalent O(4)YZr3 tetrahedra, corners with two equivalent O(6)YZr3 tetrahedra, corners with five equivalent O(3)YZr3 tetrahedra, corners with five equivalent O(1)Zr4 tetrahedra, edges with two equivalent O(4)YZr3 tetrahedra, edges with two equivalent O(5)YZr3 tetrahedra, and edges with two equivalent O(2)Zr4 tetrahedra.
YZr5O12 is Fluorite-derived structured and crystallizes in the monoclinic C2 space group. Y(1) is bonded in a body-centered cubic geometry to two equivalent O(3), two equivalent O(4), two equivalent O(5), and two equivalent O(6) atoms. Both Y(1)-O(3) bond lengths are 2.27 Å. Both Y(1)-O(4) bond lengths are 2.40 Å. Both Y(1)-O(5) bond lengths are 2.39 Å. Both Y(1)-O(6) bond lengths are 2.28 Å. There are three inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a body-centered cubic geometry to two equivalent O(1), two equivalent O(2), two equivalent O(4), and two equivalent O(6) atoms. Both Zr(1)-O(1) bond lengths are 2.40 Å. Both Zr(1)-O(2) bond lengths are 2.15 Å. Both Zr(1)-O(4) bond lengths are 2.14 Å. Both Zr(1)-O(6) bond lengths are 2.30 Å. In the second Zr site, Zr(2) is bonded in a body-centered cubic geometry to one O(1), one O(2), one O(4), one O(6), two equivalent O(3), and two equivalent O(5) atoms. The Zr(2)-O(1) bond length is 2.38 Å. The Zr(2)-O(2) bond length is 2.17 Å. The Zr(2)-O(4) bond length is 2.17 Å. The Zr(2)-O(6) bond length is 2.31 Å. There is one shorter (2.31 Å) and one longer (2.33 Å) Zr(2)-O(3) bond length. There is one shorter (2.15 Å) and one longer (2.16 Å) Zr(2)-O(5) bond length. In the third Zr site, Zr(3) is bonded in a body-centered cubic geometry to one O(3), one O(4), one O(5), one O(6), two equivalent O(1), and two equivalent O(2) atoms. The Zr(3)-O(3) bond length is 2.13 Å. The Zr(3)-O(4) bond length is 2.37 Å. The Zr(3)-O(5) bond length is 2.34 Å. The Zr(3)-O(6) bond length is 2.13 Å. There is one shorter (2.14 Å) and one longer (2.15 Å) Zr(3)-O(1) bond length. Both Zr(3)-O(2) bond lengths are 2.35 Å. There are six inequivalent O sites. In the first O site, O(1) is bonded to one Zr(1), one Zr(2), and two equivalent Zr(3) atoms to form OZr4 tetrahedra that share  a cornercorner with one O(4)YZr3 tetrahedra,  a cornercorner with one O(2)Zr4 tetrahedra, corners with two equivalent O(5)YZr3 tetrahedra, corners with three equivalent O(1)Zr4 tetrahedra, corners with four equivalent O(3)YZr3 tetrahedra, corners with five equivalent O(6)YZr3 tetrahedra,  an edgeedge with one O(5)YZr3 tetrahedra, edges with two equivalent O(4)YZr3 tetrahedra, and edges with three equivalent O(2)Zr4 tetrahedra. In the second O site, O(2) is bonded to one Zr(1), one Zr(2), and two equivalent Zr(3) atoms to form OZr4 tetrahedra that share  a cornercorner with one O(6)YZr3 tetrahedra,  a cornercorner with one O(1)Zr4 tetrahedra, corners with two equivalent O(3)YZr3 tetrahedra, corners with three equivalent O(2)Zr4 tetrahedra, corners with four equivalent O(5)YZr3 tetrahedra, corners with five equivalent O(4)YZr3 tetrahedra,  an edgeedge with one O(3)YZr3 tetrahedra, edges with two equivalent O(6)YZr3 tetrahedra, and edges with three equivalent O(1)Zr4 tetrahedra. In the third O site, O(3) is bonded to one Y(1), one Zr(3), and two equivalent Zr(2) atoms to form OYZr3 tetrahedra that share  a cornercorner with one O(4)YZr3 tetrahedra,  a cornercorner with one O(5)YZr3 tetrahedra, corners with two equivalent O(2)Zr4 tetrahedra, corners with three equivalent O(3)YZr3 tetrahedra, corners with four equivalent O(1)Zr4 tetrahedra, corners with five equivalent O(6)YZr3 tetrahedra,  an edgeedge with one O(2)Zr4 tetrahedra, edges with two equivalent O(4)YZr3 tetrahedra, and edges with three equivalent O(5)YZr3 tetrahedra. In the fourth O site, O(4) is bonded to one Y(1), one Zr(1), one Zr(2), and one Zr(3) atom to form OYZr3 tetrahedra that share  a cornercorner with one O(3)YZr3 tetrahedra,  a cornercorner with one O(1)Zr4 tetrahedra, corners with two equivalent O(4)YZr3 tetrahedra, corners with two equivalent O(6)YZr3 tetrahedra, corners with five equivalent O(5)YZr3 tetrahedra, corners with five equivalent O(2)Zr4 tetrahedra, edges with two equivalent O(3)YZr3 tetrahedra, edges with two equivalent O(6)YZr3 tetrahedra, and edges with two equivalent O(1)Zr4 tetrahedra. In the fifth O site, O(5) is bonded to one Y(1), one Zr(3), and two equivalent Zr(2) atoms to form OYZr3 tetrahedra that share  a cornercorner with one O(3)YZr3 tetrahedra,  a cornercorner with one O(6)YZr3 tetrahedra, corners with two equivalent O(1)Zr4 tetrahedra, corners with three equivalent O(5)YZr3 tetrahedra, corners with four equivalent O(2)Zr4 tetrahedra, corners with five equivalent O(4)YZr3 tetrahedra,  an edgeedge with one O(1)Zr4 tetrahedra, edges with two equivalent O(6)YZr3 tetrahedra, and edges with three equivalent O(3)YZr3 tetrahedra. In the sixth O site, O(6) is bonded to one Y(1), one Zr(1), one Zr(2), and one Zr(3) atom to form OYZr3 tetrahedra that share  a cornercorner with one O(5)YZr3 tetrahedra,  a cornercorner with one O(2)Zr4 tetrahedra, corners with two equivalent O(4)YZr3 tetrahedra, corners with two equivalent O(6)YZr3 tetrahedra, corners with five equivalent O(3)YZr3 tetrahedra, corners with five equivalent O(1)Zr4 tetrahedra, edges with two equivalent O(4)YZr3 tetrahedra, edges with two equivalent O(5)YZr3 tetrahedra, and edges with two equivalent O(2)Zr4 tetrahedra.