Ba5In5O12 crystallizes in the triclinic P-1 space group. There are three inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 8-coordinate geometry to one O(2), one O(3), one O(6), one O(7), two equivalent O(1), and two equivalent O(4) atoms. In the second Ba site, Ba(2) is bonded in a distorted body-centered cubic geometry to two equivalent O(1), two equivalent O(4), two equivalent O(5), and two equivalent O(7) atoms. In the third Ba site, Ba(3) is bonded in a 8-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one O(5), and three equivalent O(6) atoms. There are three inequivalent In sites. In the first In site, In(1) is bonded in a square co-planar geometry to two equivalent O(1) and two equivalent O(4) atoms. In the second In site, In(2) is bonded to one O(1), one O(2), one O(3), one O(5), and one O(6) atom to form corner-sharing InO5 trigonal bipyramids. In the third In site, In(3) is bonded to one O(2), one O(4), one O(5), one O(6), and one O(7) atom to form corner-sharing InO5 trigonal bipyramids. There are seven inequivalent O sites. In the first O site, O(1) is bonded to one Ba(2), one Ba(3), two equivalent Ba(1), one In(1), and one In(2) atom to form OBa4In2 octahedra that share  a cornercorner with one O(3)Ba4In2 octahedra, corners with three equivalent O(4)Ba4In2 octahedra, corners with four equivalent O(1)Ba4In2 octahedra, corners with two equivalent O(2)Ba2In2 tetrahedra, corners with two equivalent O(5)Ba2In2 tetrahedra, edges with two equivalent O(7)Ba4In2 octahedra,  an edgeedge with one O(2)Ba2In2 tetrahedra,  an edgeedge with one O(5)Ba2In2 tetrahedra,  a faceface with one O(3)Ba4In2 octahedra, and faces with two equivalent O(4)Ba4In2 octahedra. The corner-sharing octahedral tilt angles range from 0-64°. In the second O site, O(2) is bonded to one Ba(1), one Ba(3), one In(2), and one In(3) atom to form distorted OBa2In2 tetrahedra that share  a cornercorner with one O(3)Ba4In2 octahedra, corners with two equivalent O(1)Ba4In2 octahedra, corners with four equivalent O(4)Ba4In2 octahedra, corners with three equivalent O(5)Ba2In2 tetrahedra,  an edgeedge with one O(1)Ba4In2 octahedra,  an edgeedge with one O(3)Ba4In2 octahedra, and  an edgeedge with one O(7)Ba4In2 octahedra. The corner-sharing octahedral tilt angles range from 32-65°. In the third O site, O(3) is bonded to two equivalent Ba(1), two equivalent Ba(3), and two equivalent In(2) atoms to form distorted OBa4In2 octahedra that share corners with two equivalent O(1)Ba4In2 octahedra, corners with two equivalent O(7)Ba4In2 octahedra, corners with six equivalent O(4)Ba4In2 octahedra, corners with two equivalent O(2)Ba2In2 tetrahedra, corners with four equivalent O(5)Ba2In2 tetrahedra, edges with two equivalent O(2)Ba2In2 tetrahedra, and faces with two equivalent O(1)Ba4In2 octahedra. The corner-sharing octahedral tilt angles range from 54-60°. In the fourth O site, O(4) is bonded to one Ba(2), one Ba(3), two equivalent Ba(1), one In(1), and one In(3) atom to form distorted OBa4In2 octahedra that share corners with two equivalent O(4)Ba4In2 octahedra, corners with two equivalent O(7)Ba4In2 octahedra, corners with three equivalent O(1)Ba4In2 octahedra, corners with three equivalent O(3)Ba4In2 octahedra, corners with two equivalent O(5)Ba2In2 tetrahedra, corners with four equivalent O(2)Ba2In2 tetrahedra,  an edgeedge with one O(4)Ba4In2 octahedra,  an edgeedge with one O(5)Ba2In2 tetrahedra,  a faceface with one O(7)Ba4In2 octahedra, and faces with two equivalent O(1)Ba4In2 octahedra. The corner-sharing octahedral tilt angles range from 0-65°. In the fifth O site, O(5) is bonded to one Ba(2), one Ba(3), one In(2), and one In(3) atom to form distorted OBa2In2 tetrahedra that share  a cornercorner with one O(7)Ba4In2 octahedra, corners with two equivalent O(1)Ba4In2 octahedra, corners with two equivalent O(3)Ba4In2 octahedra, corners with two equivalent O(4)Ba4In2 octahedra,  a cornercorner with one O(5)Ba2In2 tetrahedra, corners with three equivalent O(2)Ba2In2 tetrahedra,  an edgeedge with one O(1)Ba4In2 octahedra,  an edgeedge with one O(4)Ba4In2 octahedra, and  an edgeedge with one O(7)Ba4In2 octahedra. The corner-sharing octahedral tilt angles range from 32-77°. In the sixth O site, O(6) is bonded in a 6-coordinate geometry to one Ba(1), three equivalent Ba(3), one In(2), and one In(3) atom. In the seventh O site, O(7) is bonded to two equivalent Ba(1), two equivalent Ba(2), and two equivalent In(3) atoms to form OBa4In2 octahedra that share corners with two equivalent O(3)Ba4In2 octahedra, corners with two equivalent O(7)Ba4In2 octahedra, corners with four equivalent O(4)Ba4In2 octahedra, corners with two equivalent O(5)Ba2In2 tetrahedra, edges with four equivalent O(1)Ba4In2 octahedra, edges with two equivalent O(2)Ba2In2 tetrahedra, edges with two equivalent O(5)Ba2In2 tetrahedra, and faces with two equivalent O(4)Ba4In2 octahedra. The corner-sharing octahedral tilt angles range from 0-65°.
Ba5In5O12 crystallizes in the triclinic P-1 space group. There are three inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 8-coordinate geometry to one O(2), one O(3), one O(6), one O(7), two equivalent O(1), and two equivalent O(4) atoms. The Ba(1)-O(2) bond length is 2.66 Å. The Ba(1)-O(3) bond length is 3.06 Å. The Ba(1)-O(6) bond length is 2.75 Å. The Ba(1)-O(7) bond length is 2.95 Å. There is one shorter (2.98 Å) and one longer (3.01 Å) Ba(1)-O(1) bond length. There is one shorter (2.82 Å) and one longer (2.95 Å) Ba(1)-O(4) bond length. In the second Ba site, Ba(2) is bonded in a distorted body-centered cubic geometry to two equivalent O(1), two equivalent O(4), two equivalent O(5), and two equivalent O(7) atoms. Both Ba(2)-O(1) bond lengths are 2.94 Å. Both Ba(2)-O(4) bond lengths are 3.13 Å. Both Ba(2)-O(5) bond lengths are 2.69 Å. Both Ba(2)-O(7) bond lengths are 3.00 Å. In the third Ba site, Ba(3) is bonded in a 8-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one O(5), and three equivalent O(6) atoms. The Ba(3)-O(1) bond length is 2.80 Å. The Ba(3)-O(2) bond length is 2.63 Å. The Ba(3)-O(3) bond length is 2.96 Å. The Ba(3)-O(4) bond length is 3.17 Å. The Ba(3)-O(5) bond length is 2.65 Å. There are a spread of Ba(3)-O(6) bond distances ranging from 2.91-3.30 Å. There are three inequivalent In sites. In the first In site, In(1) is bonded in a square co-planar geometry to two equivalent O(1) and two equivalent O(4) atoms. Both In(1)-O(1) bond lengths are 2.21 Å. Both In(1)-O(4) bond lengths are 2.15 Å. In the second In site, In(2) is bonded to one O(1), one O(2), one O(3), one O(5), and one O(6) atom to form corner-sharing InO5 trigonal bipyramids. The In(2)-O(1) bond length is 2.29 Å. The In(2)-O(2) bond length is 2.12 Å. The In(2)-O(3) bond length is 2.14 Å. The In(2)-O(5) bond length is 2.13 Å. The In(2)-O(6) bond length is 2.20 Å. In the third In site, In(3) is bonded to one O(2), one O(4), one O(5), one O(6), and one O(7) atom to form corner-sharing InO5 trigonal bipyramids. The In(3)-O(2) bond length is 2.13 Å. The In(3)-O(4) bond length is 2.19 Å. The In(3)-O(5) bond length is 2.16 Å. The In(3)-O(6) bond length is 2.21 Å. The In(3)-O(7) bond length is 2.23 Å. There are seven inequivalent O sites. In the first O site, O(1) is bonded to one Ba(2), one Ba(3), two equivalent Ba(1), one In(1), and one In(2) atom to form OBa4In2 octahedra that share  a cornercorner with one O(3)Ba4In2 octahedra, corners with three equivalent O(4)Ba4In2 octahedra, corners with four equivalent O(1)Ba4In2 octahedra, corners with two equivalent O(2)Ba2In2 tetrahedra, corners with two equivalent O(5)Ba2In2 tetrahedra, edges with two equivalent O(7)Ba4In2 octahedra,  an edgeedge with one O(2)Ba2In2 tetrahedra,  an edgeedge with one O(5)Ba2In2 tetrahedra,  a faceface with one O(3)Ba4In2 octahedra, and faces with two equivalent O(4)Ba4In2 octahedra. The corner-sharing octahedral tilt angles range from 0-64°. In the second O site, O(2) is bonded to one Ba(1), one Ba(3), one In(2), and one In(3) atom to form distorted OBa2In2 tetrahedra that share  a cornercorner with one O(3)Ba4In2 octahedra, corners with two equivalent O(1)Ba4In2 octahedra, corners with four equivalent O(4)Ba4In2 octahedra, corners with three equivalent O(5)Ba2In2 tetrahedra,  an edgeedge with one O(1)Ba4In2 octahedra,  an edgeedge with one O(3)Ba4In2 octahedra, and  an edgeedge with one O(7)Ba4In2 octahedra. The corner-sharing octahedral tilt angles range from 32-65°. In the third O site, O(3) is bonded to two equivalent Ba(1), two equivalent Ba(3), and two equivalent In(2) atoms to form distorted OBa4In2 octahedra that share corners with two equivalent O(1)Ba4In2 octahedra, corners with two equivalent O(7)Ba4In2 octahedra, corners with six equivalent O(4)Ba4In2 octahedra, corners with two equivalent O(2)Ba2In2 tetrahedra, corners with four equivalent O(5)Ba2In2 tetrahedra, edges with two equivalent O(2)Ba2In2 tetrahedra, and faces with two equivalent O(1)Ba4In2 octahedra. The corner-sharing octahedral tilt angles range from 54-60°. In the fourth O site, O(4) is bonded to one Ba(2), one Ba(3), two equivalent Ba(1), one In(1), and one In(3) atom to form distorted OBa4In2 octahedra that share corners with two equivalent O(4)Ba4In2 octahedra, corners with two equivalent O(7)Ba4In2 octahedra, corners with three equivalent O(1)Ba4In2 octahedra, corners with three equivalent O(3)Ba4In2 octahedra, corners with two equivalent O(5)Ba2In2 tetrahedra, corners with four equivalent O(2)Ba2In2 tetrahedra,  an edgeedge with one O(4)Ba4In2 octahedra,  an edgeedge with one O(5)Ba2In2 tetrahedra,  a faceface with one O(7)Ba4In2 octahedra, and faces with two equivalent O(1)Ba4In2 octahedra. The corner-sharing octahedral tilt angles range from 0-65°. In the fifth O site, O(5) is bonded to one Ba(2), one Ba(3), one In(2), and one In(3) atom to form distorted OBa2In2 tetrahedra that share  a cornercorner with one O(7)Ba4In2 octahedra, corners with two equivalent O(1)Ba4In2 octahedra, corners with two equivalent O(3)Ba4In2 octahedra, corners with two equivalent O(4)Ba4In2 octahedra,  a cornercorner with one O(5)Ba2In2 tetrahedra, corners with three equivalent O(2)Ba2In2 tetrahedra,  an edgeedge with one O(1)Ba4In2 octahedra,  an edgeedge with one O(4)Ba4In2 octahedra, and  an edgeedge with one O(7)Ba4In2 octahedra. The corner-sharing octahedral tilt angles range from 32-77°. In the sixth O site, O(6) is bonded in a 6-coordinate geometry to one Ba(1), three equivalent Ba(3), one In(2), and one In(3) atom. In the seventh O site, O(7) is bonded to two equivalent Ba(1), two equivalent Ba(2), and two equivalent In(3) atoms to form OBa4In2 octahedra that share corners with two equivalent O(3)Ba4In2 octahedra, corners with two equivalent O(7)Ba4In2 octahedra, corners with four equivalent O(4)Ba4In2 octahedra, corners with two equivalent O(5)Ba2In2 tetrahedra, edges with four equivalent O(1)Ba4In2 octahedra, edges with two equivalent O(2)Ba2In2 tetrahedra, edges with two equivalent O(5)Ba2In2 tetrahedra, and faces with two equivalent O(4)Ba4In2 octahedra. The corner-sharing octahedral tilt angles range from 0-65°.