Sc4Zr3O12 crystallizes in the triclinic P-1 space group. There are four inequivalent Sc sites. In the first Sc site, Sc(1) is bonded in a 7-coordinate geometry to one O(1), one O(2), one O(3), one O(8), one O(9), and two equivalent O(4) atoms. In the second Sc site, Sc(2) is bonded in a 7-coordinate geometry to one O(1), one O(10), one O(12), one O(4), one O(6), one O(8), and one O(9) atom. In the third Sc site, Sc(3) is bonded in a 7-coordinate geometry to one O(10), one O(11), one O(12), one O(3), one O(6), one O(7), and one O(9) atom. In the fourth Sc site, Sc(4) is bonded in a 7-coordinate geometry to one O(10), one O(12), one O(7), two equivalent O(11), and two equivalent O(5) atoms. There are three inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 7-coordinate geometry to one O(1), one O(11), one O(12), one O(3), one O(5), and two equivalent O(7) atoms. In the second Zr site, Zr(2) is bonded in an octahedral geometry to one O(1), one O(10), one O(2), one O(3), one O(5), and one O(6) atom. In the third Zr site, Zr(3) is bonded in a 7-coordinate geometry to one O(4), one O(6), one O(9), two equivalent O(2), and two equivalent O(8) atoms. There are twelve inequivalent O sites. In the first O site, O(1) is bonded to one Sc(1), one Sc(2), one Zr(1), and one Zr(2) atom to form distorted OZr2Sc2 tetrahedra that share  a cornercorner with one O(11)ZrSc3 tetrahedra,  a cornercorner with one O(4)ZrSc3 tetrahedra, corners with two equivalent O(7)Zr2Sc2 tetrahedra, corners with two equivalent O(8)Zr2Sc2 tetrahedra, corners with two equivalent O(9)ZrSc3 tetrahedra,  an edgeedge with one O(12)ZrSc3 tetrahedra, and  an edgeedge with one O(4)ZrSc3 tetrahedra. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Sc(1), one Zr(2), and two equivalent Zr(3) atoms. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Sc(1), one Sc(3), one Zr(1), and one Zr(2) atom. In the fourth O site, O(4) is bonded to one Sc(2), two equivalent Sc(1), and one Zr(3) atom to form distorted OZrSc3 tetrahedra that share  a cornercorner with one O(1)Zr2Sc2 tetrahedra,  a cornercorner with one O(12)ZrSc3 tetrahedra, corners with two equivalent O(9)ZrSc3 tetrahedra, corners with three equivalent O(8)Zr2Sc2 tetrahedra,  an edgeedge with one O(1)Zr2Sc2 tetrahedra,  an edgeedge with one O(8)Zr2Sc2 tetrahedra,  an edgeedge with one O(4)ZrSc3 tetrahedra, and  an edgeedge with one O(9)ZrSc3 tetrahedra. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to two equivalent Sc(4), one Zr(1), and one Zr(2) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Sc(2), one Sc(3), one Zr(2), and one Zr(3) atom. In the seventh O site, O(7) is bonded to one Sc(3), one Sc(4), and two equivalent Zr(1) atoms to form OZr2Sc2 tetrahedra that share  a cornercorner with one O(9)ZrSc3 tetrahedra, corners with two equivalent O(1)Zr2Sc2 tetrahedra, corners with two equivalent O(12)ZrSc3 tetrahedra, corners with three equivalent O(11)ZrSc3 tetrahedra,  an edgeedge with one O(7)Zr2Sc2 tetrahedra,  an edgeedge with one O(11)ZrSc3 tetrahedra, and  an edgeedge with one O(12)ZrSc3 tetrahedra. In the eighth O site, O(8) is bonded to one Sc(1), one Sc(2), and two equivalent Zr(3) atoms to form OZr2Sc2 tetrahedra that share  a cornercorner with one O(12)ZrSc3 tetrahedra, corners with two equivalent O(1)Zr2Sc2 tetrahedra, corners with two equivalent O(9)ZrSc3 tetrahedra, corners with three equivalent O(4)ZrSc3 tetrahedra,  an edgeedge with one O(8)Zr2Sc2 tetrahedra,  an edgeedge with one O(4)ZrSc3 tetrahedra, and  an edgeedge with one O(9)ZrSc3 tetrahedra. In the ninth O site, O(9) is bonded to one Sc(1), one Sc(2), one Sc(3), and one Zr(3) atom to form OZrSc3 tetrahedra that share  a cornercorner with one O(7)Zr2Sc2 tetrahedra,  a cornercorner with one O(11)ZrSc3 tetrahedra, corners with two equivalent O(1)Zr2Sc2 tetrahedra, corners with two equivalent O(8)Zr2Sc2 tetrahedra, corners with two equivalent O(4)ZrSc3 tetrahedra,  an edgeedge with one O(8)Zr2Sc2 tetrahedra,  an edgeedge with one O(12)ZrSc3 tetrahedra, and  an edgeedge with one O(4)ZrSc3 tetrahedra. In the tenth O site, O(10) is bonded in a 3-coordinate geometry to one Sc(2), one Sc(3), one Sc(4), and one Zr(2) atom. In the eleventh O site, O(11) is bonded to one Sc(3), two equivalent Sc(4), and one Zr(1) atom to form OZrSc3 tetrahedra that share  a cornercorner with one O(1)Zr2Sc2 tetrahedra,  a cornercorner with one O(9)ZrSc3 tetrahedra, corners with two equivalent O(12)ZrSc3 tetrahedra, corners with three equivalent O(7)Zr2Sc2 tetrahedra,  an edgeedge with one O(7)Zr2Sc2 tetrahedra,  an edgeedge with one O(11)ZrSc3 tetrahedra, and  an edgeedge with one O(12)ZrSc3 tetrahedra. In the twelfth O site, O(12) is bonded to one Sc(2), one Sc(3), one Sc(4), and one Zr(1) atom to form OZrSc3 tetrahedra that share  a cornercorner with one O(8)Zr2Sc2 tetrahedra,  a cornercorner with one O(4)ZrSc3 tetrahedra, corners with two equivalent O(7)Zr2Sc2 tetrahedra, corners with two equivalent O(11)ZrSc3 tetrahedra,  an edgeedge with one O(1)Zr2Sc2 tetrahedra,  an edgeedge with one O(7)Zr2Sc2 tetrahedra,  an edgeedge with one O(11)ZrSc3 tetrahedra, and  an edgeedge with one O(9)ZrSc3 tetrahedra.
Sc4Zr3O12 crystallizes in the triclinic P-1 space group. There are four inequivalent Sc sites. In the first Sc site, Sc(1) is bonded in a 7-coordinate geometry to one O(1), one O(2), one O(3), one O(8), one O(9), and two equivalent O(4) atoms. The Sc(1)-O(1) bond length is 2.13 Å. The Sc(1)-O(2) bond length is 2.16 Å. The Sc(1)-O(3) bond length is 2.67 Å. The Sc(1)-O(8) bond length is 2.30 Å. The Sc(1)-O(9) bond length is 2.07 Å. There is one shorter (2.14 Å) and one longer (2.19 Å) Sc(1)-O(4) bond length. In the second Sc site, Sc(2) is bonded in a 7-coordinate geometry to one O(1), one O(10), one O(12), one O(4), one O(6), one O(8), and one O(9) atom. The Sc(2)-O(1) bond length is 2.15 Å. The Sc(2)-O(10) bond length is 2.10 Å. The Sc(2)-O(12) bond length is 2.17 Å. The Sc(2)-O(4) bond length is 2.27 Å. The Sc(2)-O(6) bond length is 2.71 Å. The Sc(2)-O(8) bond length is 2.11 Å. The Sc(2)-O(9) bond length is 2.15 Å. In the third Sc site, Sc(3) is bonded in a 7-coordinate geometry to one O(10), one O(11), one O(12), one O(3), one O(6), one O(7), and one O(9) atom. The Sc(3)-O(10) bond length is 2.68 Å. The Sc(3)-O(11) bond length is 2.08 Å. The Sc(3)-O(12) bond length is 2.14 Å. The Sc(3)-O(3) bond length is 2.13 Å. The Sc(3)-O(6) bond length is 2.13 Å. The Sc(3)-O(7) bond length is 2.27 Å. The Sc(3)-O(9) bond length is 2.19 Å. In the fourth Sc site, Sc(4) is bonded in a 7-coordinate geometry to one O(10), one O(12), one O(7), two equivalent O(11), and two equivalent O(5) atoms. The Sc(4)-O(10) bond length is 2.12 Å. The Sc(4)-O(12) bond length is 2.24 Å. The Sc(4)-O(7) bond length is 2.11 Å. There is one shorter (2.14 Å) and one longer (2.18 Å) Sc(4)-O(11) bond length. There is one shorter (2.13 Å) and one longer (2.70 Å) Sc(4)-O(5) bond length. There are three inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 7-coordinate geometry to one O(1), one O(11), one O(12), one O(3), one O(5), and two equivalent O(7) atoms. The Zr(1)-O(1) bond length is 2.52 Å. The Zr(1)-O(11) bond length is 2.23 Å. The Zr(1)-O(12) bond length is 2.08 Å. The Zr(1)-O(3) bond length is 2.13 Å. The Zr(1)-O(5) bond length is 2.11 Å. There is one shorter (2.18 Å) and one longer (2.21 Å) Zr(1)-O(7) bond length. In the second Zr site, Zr(2) is bonded in an octahedral geometry to one O(1), one O(10), one O(2), one O(3), one O(5), and one O(6) atom. The Zr(2)-O(1) bond length is 2.13 Å. The Zr(2)-O(10) bond length is 2.07 Å. The Zr(2)-O(2) bond length is 2.12 Å. The Zr(2)-O(3) bond length is 2.10 Å. The Zr(2)-O(5) bond length is 2.10 Å. The Zr(2)-O(6) bond length is 2.14 Å. In the third Zr site, Zr(3) is bonded in a 7-coordinate geometry to one O(4), one O(6), one O(9), two equivalent O(2), and two equivalent O(8) atoms. The Zr(3)-O(4) bond length is 2.08 Å. The Zr(3)-O(6) bond length is 2.08 Å. The Zr(3)-O(9) bond length is 2.22 Å. There is one shorter (2.16 Å) and one longer (2.59 Å) Zr(3)-O(2) bond length. There is one shorter (2.17 Å) and one longer (2.21 Å) Zr(3)-O(8) bond length. There are twelve inequivalent O sites. In the first O site, O(1) is bonded to one Sc(1), one Sc(2), one Zr(1), and one Zr(2) atom to form distorted OZr2Sc2 tetrahedra that share  a cornercorner with one O(11)ZrSc3 tetrahedra,  a cornercorner with one O(4)ZrSc3 tetrahedra, corners with two equivalent O(7)Zr2Sc2 tetrahedra, corners with two equivalent O(8)Zr2Sc2 tetrahedra, corners with two equivalent O(9)ZrSc3 tetrahedra,  an edgeedge with one O(12)ZrSc3 tetrahedra, and  an edgeedge with one O(4)ZrSc3 tetrahedra. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Sc(1), one Zr(2), and two equivalent Zr(3) atoms. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Sc(1), one Sc(3), one Zr(1), and one Zr(2) atom. In the fourth O site, O(4) is bonded to one Sc(2), two equivalent Sc(1), and one Zr(3) atom to form distorted OZrSc3 tetrahedra that share  a cornercorner with one O(1)Zr2Sc2 tetrahedra,  a cornercorner with one O(12)ZrSc3 tetrahedra, corners with two equivalent O(9)ZrSc3 tetrahedra, corners with three equivalent O(8)Zr2Sc2 tetrahedra,  an edgeedge with one O(1)Zr2Sc2 tetrahedra,  an edgeedge with one O(8)Zr2Sc2 tetrahedra,  an edgeedge with one O(4)ZrSc3 tetrahedra, and  an edgeedge with one O(9)ZrSc3 tetrahedra. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to two equivalent Sc(4), one Zr(1), and one Zr(2) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Sc(2), one Sc(3), one Zr(2), and one Zr(3) atom. In the seventh O site, O(7) is bonded to one Sc(3), one Sc(4), and two equivalent Zr(1) atoms to form OZr2Sc2 tetrahedra that share  a cornercorner with one O(9)ZrSc3 tetrahedra, corners with two equivalent O(1)Zr2Sc2 tetrahedra, corners with two equivalent O(12)ZrSc3 tetrahedra, corners with three equivalent O(11)ZrSc3 tetrahedra,  an edgeedge with one O(7)Zr2Sc2 tetrahedra,  an edgeedge with one O(11)ZrSc3 tetrahedra, and  an edgeedge with one O(12)ZrSc3 tetrahedra. In the eighth O site, O(8) is bonded to one Sc(1), one Sc(2), and two equivalent Zr(3) atoms to form OZr2Sc2 tetrahedra that share  a cornercorner with one O(12)ZrSc3 tetrahedra, corners with two equivalent O(1)Zr2Sc2 tetrahedra, corners with two equivalent O(9)ZrSc3 tetrahedra, corners with three equivalent O(4)ZrSc3 tetrahedra,  an edgeedge with one O(8)Zr2Sc2 tetrahedra,  an edgeedge with one O(4)ZrSc3 tetrahedra, and  an edgeedge with one O(9)ZrSc3 tetrahedra. In the ninth O site, O(9) is bonded to one Sc(1), one Sc(2), one Sc(3), and one Zr(3) atom to form OZrSc3 tetrahedra that share  a cornercorner with one O(7)Zr2Sc2 tetrahedra,  a cornercorner with one O(11)ZrSc3 tetrahedra, corners with two equivalent O(1)Zr2Sc2 tetrahedra, corners with two equivalent O(8)Zr2Sc2 tetrahedra, corners with two equivalent O(4)ZrSc3 tetrahedra,  an edgeedge with one O(8)Zr2Sc2 tetrahedra,  an edgeedge with one O(12)ZrSc3 tetrahedra, and  an edgeedge with one O(4)ZrSc3 tetrahedra. In the tenth O site, O(10) is bonded in a 3-coordinate geometry to one Sc(2), one Sc(3), one Sc(4), and one Zr(2) atom. In the eleventh O site, O(11) is bonded to one Sc(3), two equivalent Sc(4), and one Zr(1) atom to form OZrSc3 tetrahedra that share  a cornercorner with one O(1)Zr2Sc2 tetrahedra,  a cornercorner with one O(9)ZrSc3 tetrahedra, corners with two equivalent O(12)ZrSc3 tetrahedra, corners with three equivalent O(7)Zr2Sc2 tetrahedra,  an edgeedge with one O(7)Zr2Sc2 tetrahedra,  an edgeedge with one O(11)ZrSc3 tetrahedra, and  an edgeedge with one O(12)ZrSc3 tetrahedra. In the twelfth O site, O(12) is bonded to one Sc(2), one Sc(3), one Sc(4), and one Zr(1) atom to form OZrSc3 tetrahedra that share  a cornercorner with one O(8)Zr2Sc2 tetrahedra,  a cornercorner with one O(4)ZrSc3 tetrahedra, corners with two equivalent O(7)Zr2Sc2 tetrahedra, corners with two equivalent O(11)ZrSc3 tetrahedra,  an edgeedge with one O(1)Zr2Sc2 tetrahedra,  an edgeedge with one O(7)Zr2Sc2 tetrahedra,  an edgeedge with one O(11)ZrSc3 tetrahedra, and  an edgeedge with one O(9)ZrSc3 tetrahedra.