Ti5ZnO7 crystallizes in the orthorhombic Cmcm space group. There are three inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(2), two equivalent O(3), and three equivalent O(1) atoms to form TiO6 octahedra that share corners with two equivalent Ti(3)O6 octahedra, corners with three equivalent Ti(2)O6 octahedra, corners with two equivalent Zn(1)O6 pentagonal pyramids, edges with three equivalent Ti(2)O6 octahedra, edges with three equivalent Ti(3)O6 octahedra, and edges with four equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-11°. In the second Ti site, Ti(2) is bonded to one O(1), one O(4), two equivalent O(2), and two equivalent O(3) atoms to form TiO6 octahedra that share  a cornercorner with one Ti(2)O6 octahedra, corners with three equivalent Ti(1)O6 octahedra, corners with four equivalent Zn(1)O6 pentagonal pyramids, edges with two equivalent Ti(2)O6 octahedra, edges with two equivalent Ti(3)O6 octahedra, edges with three equivalent Ti(1)O6 octahedra, and  an edgeedge with one Zn(1)O6 pentagonal pyramid. The corner-sharing octahedral tilt angles range from 5-54°. In the third Ti site, Ti(3) is bonded to two equivalent O(3) and four equivalent O(1) atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 8°. Zn(1) is bonded to two equivalent O(4) and four equivalent O(2) atoms to form distorted ZnO6 pentagonal pyramids that share corners with four equivalent Ti(1)O6 octahedra, corners with eight equivalent Ti(2)O6 octahedra, edges with two equivalent Ti(2)O6 octahedra, and faces with two equivalent Zn(1)O6 pentagonal pyramids. The corner-sharing octahedral tilt angles range from 27-74°. There are four inequivalent O sites. In the first O site, O(3) is bonded to one Ti(3), two equivalent Ti(1), and two equivalent Ti(2) atoms to form OTi5 square pyramids that share corners with two equivalent O(1)Ti6 octahedra,  a cornercorner with one O(3)Ti5 square pyramid, corners with two equivalent O(4)Ti2Zn2 tetrahedra, corners with four equivalent O(2)Ti3Zn2 trigonal bipyramids, edges with five equivalent O(1)Ti6 octahedra, edges with two equivalent O(3)Ti5 square pyramids, and  an edgeedge with one O(2)Ti3Zn2 trigonal bipyramid. The corner-sharing octahedral tilt angles are 11°. In the second O site, O(4) is bonded to two equivalent Ti(2) and two equivalent Zn(1) atoms to form OTi2Zn2 tetrahedra that share corners with two equivalent O(1)Ti6 octahedra, corners with four equivalent O(3)Ti5 square pyramids, corners with two equivalent O(4)Ti2Zn2 tetrahedra, corners with eight equivalent O(2)Ti3Zn2 trigonal bipyramids, and edges with two equivalent O(2)Ti3Zn2 trigonal bipyramids. The corner-sharing octahedral tilt angles are 2°. In the third O site, O(1) is bonded to one Ti(2), two equivalent Ti(3), and three equivalent Ti(1) atoms to form OTi6 octahedra that share corners with two equivalent O(1)Ti6 octahedra, corners with two equivalent O(3)Ti5 square pyramids,  a cornercorner with one O(4)Ti2Zn2 tetrahedra,  a cornercorner with one O(2)Ti3Zn2 trigonal bipyramid, edges with five equivalent O(1)Ti6 octahedra, edges with five equivalent O(3)Ti5 square pyramids, and edges with two equivalent O(2)Ti3Zn2 trigonal bipyramids. The corner-sharing octahedra are not tilted. In the fourth O site, O(2) is bonded to one Ti(1), two equivalent Ti(2), and two equivalent Zn(1) atoms to form distorted OTi3Zn2 trigonal bipyramids that share  a cornercorner with one O(1)Ti6 octahedra, corners with four equivalent O(3)Ti5 square pyramids, corners with four equivalent O(4)Ti2Zn2 tetrahedra, corners with two equivalent O(2)Ti3Zn2 trigonal bipyramids, edges with two equivalent O(1)Ti6 octahedra,  an edgeedge with one O(3)Ti5 square pyramid,  an edgeedge with one O(4)Ti2Zn2 tetrahedra, and edges with three equivalent O(2)Ti3Zn2 trigonal bipyramids. The corner-sharing octahedral tilt angles are 13°.
Ti5ZnO7 crystallizes in the orthorhombic Cmcm space group. There are three inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(2), two equivalent O(3), and three equivalent O(1) atoms to form TiO6 octahedra that share corners with two equivalent Ti(3)O6 octahedra, corners with three equivalent Ti(2)O6 octahedra, corners with two equivalent Zn(1)O6 pentagonal pyramids, edges with three equivalent Ti(2)O6 octahedra, edges with three equivalent Ti(3)O6 octahedra, and edges with four equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-11°. The Ti(1)-O(2) bond length is 2.11 Å. Both Ti(1)-O(3) bond lengths are 2.04 Å. There are two shorter (2.14 Å) and one longer (2.16 Å) Ti(1)-O(1) bond length. In the second Ti site, Ti(2) is bonded to one O(1), one O(4), two equivalent O(2), and two equivalent O(3) atoms to form TiO6 octahedra that share  a cornercorner with one Ti(2)O6 octahedra, corners with three equivalent Ti(1)O6 octahedra, corners with four equivalent Zn(1)O6 pentagonal pyramids, edges with two equivalent Ti(2)O6 octahedra, edges with two equivalent Ti(3)O6 octahedra, edges with three equivalent Ti(1)O6 octahedra, and  an edgeedge with one Zn(1)O6 pentagonal pyramid. The corner-sharing octahedral tilt angles range from 5-54°. The Ti(2)-O(1) bond length is 2.15 Å. The Ti(2)-O(4) bond length is 2.02 Å. Both Ti(2)-O(2) bond lengths are 2.10 Å. Both Ti(2)-O(3) bond lengths are 2.04 Å. In the third Ti site, Ti(3) is bonded to two equivalent O(3) and four equivalent O(1) atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 8°. Both Ti(3)-O(3) bond lengths are 2.23 Å. All Ti(3)-O(1) bond lengths are 2.19 Å. Zn(1) is bonded to two equivalent O(4) and four equivalent O(2) atoms to form distorted ZnO6 pentagonal pyramids that share corners with four equivalent Ti(1)O6 octahedra, corners with eight equivalent Ti(2)O6 octahedra, edges with two equivalent Ti(2)O6 octahedra, and faces with two equivalent Zn(1)O6 pentagonal pyramids. The corner-sharing octahedral tilt angles range from 27-74°. Both Zn(1)-O(4) bond lengths are 2.13 Å. All Zn(1)-O(2) bond lengths are 2.29 Å. There are four inequivalent O sites. In the first O site, O(3) is bonded to one Ti(3), two equivalent Ti(1), and two equivalent Ti(2) atoms to form OTi5 square pyramids that share corners with two equivalent O(1)Ti6 octahedra,  a cornercorner with one O(3)Ti5 square pyramid, corners with two equivalent O(4)Ti2Zn2 tetrahedra, corners with four equivalent O(2)Ti3Zn2 trigonal bipyramids, edges with five equivalent O(1)Ti6 octahedra, edges with two equivalent O(3)Ti5 square pyramids, and  an edgeedge with one O(2)Ti3Zn2 trigonal bipyramid. The corner-sharing octahedral tilt angles are 11°. In the second O site, O(4) is bonded to two equivalent Ti(2) and two equivalent Zn(1) atoms to form OTi2Zn2 tetrahedra that share corners with two equivalent O(1)Ti6 octahedra, corners with four equivalent O(3)Ti5 square pyramids, corners with two equivalent O(4)Ti2Zn2 tetrahedra, corners with eight equivalent O(2)Ti3Zn2 trigonal bipyramids, and edges with two equivalent O(2)Ti3Zn2 trigonal bipyramids. The corner-sharing octahedral tilt angles are 2°. In the third O site, O(1) is bonded to one Ti(2), two equivalent Ti(3), and three equivalent Ti(1) atoms to form OTi6 octahedra that share corners with two equivalent O(1)Ti6 octahedra, corners with two equivalent O(3)Ti5 square pyramids,  a cornercorner with one O(4)Ti2Zn2 tetrahedra,  a cornercorner with one O(2)Ti3Zn2 trigonal bipyramid, edges with five equivalent O(1)Ti6 octahedra, edges with five equivalent O(3)Ti5 square pyramids, and edges with two equivalent O(2)Ti3Zn2 trigonal bipyramids. The corner-sharing octahedra are not tilted. In the fourth O site, O(2) is bonded to one Ti(1), two equivalent Ti(2), and two equivalent Zn(1) atoms to form distorted OTi3Zn2 trigonal bipyramids that share  a cornercorner with one O(1)Ti6 octahedra, corners with four equivalent O(3)Ti5 square pyramids, corners with four equivalent O(4)Ti2Zn2 tetrahedra, corners with two equivalent O(2)Ti3Zn2 trigonal bipyramids, edges with two equivalent O(1)Ti6 octahedra,  an edgeedge with one O(3)Ti5 square pyramid,  an edgeedge with one O(4)Ti2Zn2 tetrahedra, and edges with three equivalent O(2)Ti3Zn2 trigonal bipyramids. The corner-sharing octahedral tilt angles are 13°.