Ti3FeO7 crystallizes in the orthorhombic Imm2 space group. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a 8-coordinate geometry to two equivalent O(1), two equivalent O(2), and four equivalent O(4) atoms. In the second Ti site, Ti(2) is bonded in a 8-coordinate geometry to two equivalent O(4), three equivalent O(2), and three equivalent O(3) atoms. Fe(1) is bonded in a 7-coordinate geometry to one O(1), two equivalent O(4), and four equivalent O(3) atoms. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to two equivalent Ti(1) and one Fe(1) atom. In the second O site, O(2) is bonded to one Ti(1) and three equivalent Ti(2) atoms to form distorted OTi4 tetrahedra that share corners with seven equivalent O(2)Ti4 tetrahedra, corners with three equivalent O(3)Ti3Fe2 trigonal bipyramids, corners with four equivalent O(4)Ti4Fe trigonal bipyramids, edges with three equivalent O(3)Ti3Fe2 trigonal bipyramids, and edges with three equivalent O(4)Ti4Fe trigonal bipyramids. In the third O site, O(3) is bonded to three equivalent Ti(2) and two equivalent Fe(1) atoms to form distorted OTi3Fe2 trigonal bipyramids that share corners with three equivalent O(2)Ti4 tetrahedra, corners with four equivalent O(4)Ti4Fe trigonal bipyramids, corners with six equivalent O(3)Ti3Fe2 trigonal bipyramids, edges with three equivalent O(2)Ti4 tetrahedra, edges with three equivalent O(3)Ti3Fe2 trigonal bipyramids, and edges with three equivalent O(4)Ti4Fe trigonal bipyramids. In the fourth O site, O(4) is bonded to two equivalent Ti(1), two equivalent Ti(2), and one Fe(1) atom to form distorted OTi4Fe trigonal bipyramids that share corners with four equivalent O(2)Ti4 tetrahedra, corners with two equivalent O(4)Ti4Fe trigonal bipyramids, corners with four equivalent O(3)Ti3Fe2 trigonal bipyramids, edges with three equivalent O(2)Ti4 tetrahedra, edges with two equivalent O(4)Ti4Fe trigonal bipyramids, edges with three equivalent O(3)Ti3Fe2 trigonal bipyramids, and  a faceface with one O(4)Ti4Fe trigonal bipyramid.
Ti3FeO7 crystallizes in the orthorhombic Imm2 space group. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a 8-coordinate geometry to two equivalent O(1), two equivalent O(2), and four equivalent O(4) atoms. Both Ti(1)-O(1) bond lengths are 1.90 Å. Both Ti(1)-O(2) bond lengths are 2.12 Å. All Ti(1)-O(4) bond lengths are 2.22 Å. In the second Ti site, Ti(2) is bonded in a 8-coordinate geometry to two equivalent O(4), three equivalent O(2), and three equivalent O(3) atoms. Both Ti(2)-O(4) bond lengths are 2.16 Å. There are two shorter (2.02 Å) and one longer (2.07 Å) Ti(2)-O(2) bond length. There are two shorter (2.09 Å) and one longer (2.28 Å) Ti(2)-O(3) bond length. Fe(1) is bonded in a 7-coordinate geometry to one O(1), two equivalent O(4), and four equivalent O(3) atoms. The Fe(1)-O(1) bond length is 2.05 Å. Both Fe(1)-O(4) bond lengths are 2.14 Å. All Fe(1)-O(3) bond lengths are 2.28 Å. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to two equivalent Ti(1) and one Fe(1) atom. In the second O site, O(2) is bonded to one Ti(1) and three equivalent Ti(2) atoms to form distorted OTi4 tetrahedra that share corners with seven equivalent O(2)Ti4 tetrahedra, corners with three equivalent O(3)Ti3Fe2 trigonal bipyramids, corners with four equivalent O(4)Ti4Fe trigonal bipyramids, edges with three equivalent O(3)Ti3Fe2 trigonal bipyramids, and edges with three equivalent O(4)Ti4Fe trigonal bipyramids. In the third O site, O(3) is bonded to three equivalent Ti(2) and two equivalent Fe(1) atoms to form distorted OTi3Fe2 trigonal bipyramids that share corners with three equivalent O(2)Ti4 tetrahedra, corners with four equivalent O(4)Ti4Fe trigonal bipyramids, corners with six equivalent O(3)Ti3Fe2 trigonal bipyramids, edges with three equivalent O(2)Ti4 tetrahedra, edges with three equivalent O(3)Ti3Fe2 trigonal bipyramids, and edges with three equivalent O(4)Ti4Fe trigonal bipyramids. In the fourth O site, O(4) is bonded to two equivalent Ti(1), two equivalent Ti(2), and one Fe(1) atom to form distorted OTi4Fe trigonal bipyramids that share corners with four equivalent O(2)Ti4 tetrahedra, corners with two equivalent O(4)Ti4Fe trigonal bipyramids, corners with four equivalent O(3)Ti3Fe2 trigonal bipyramids, edges with three equivalent O(2)Ti4 tetrahedra, edges with two equivalent O(4)Ti4Fe trigonal bipyramids, edges with three equivalent O(3)Ti3Fe2 trigonal bipyramids, and  a faceface with one O(4)Ti4Fe trigonal bipyramid.