Nd3TiO4Cl5 crystallizes in the orthorhombic Pnma space group. There are three inequivalent Nd sites. In the first Nd site, Nd(1) is bonded in a 2-coordinate geometry to two equivalent O(2), one Cl(2), one Cl(4), one Cl(5), two equivalent Cl(1), and two equivalent Cl(3) atoms. In the second Nd site, Nd(2) is bonded in a 2-coordinate geometry to two equivalent O(3), one Cl(3), one Cl(4), two equivalent Cl(1), and three equivalent Cl(5) atoms. In the third Nd site, Nd(3) is bonded in a distorted bent 120 degrees geometry to two equivalent O(4), one Cl(1), one Cl(3), two equivalent Cl(4), and three equivalent Cl(2) atoms. Ti(1) is bonded to one O(2), one O(3), one O(4), and two equivalent O(1) atoms to form corner-sharing TiO5 trigonal bipyramids. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted linear geometry to two equivalent Ti(1) atoms. In the second O site, O(2) is bonded in a trigonal planar geometry to two equivalent Nd(1) and one Ti(1) atom. In the third O site, O(3) is bonded in a trigonal planar geometry to two equivalent Nd(2) and one Ti(1) atom. In the fourth O site, O(4) is bonded in a trigonal planar geometry to two equivalent Nd(3) and one Ti(1) atom. There are five inequivalent Cl sites. In the first Cl site, Cl(5) is bonded to one Nd(1) and three equivalent Nd(2) atoms to form ClNd4 tetrahedra that share  a cornercorner with one Cl(2)Nd4 tetrahedra,  a cornercorner with one Cl(3)Nd4 tetrahedra, corners with two equivalent Cl(5)Nd4 tetrahedra, corners with four equivalent Cl(4)Nd4 tetrahedra, corners with two equivalent Cl(1)Nd5 trigonal bipyramids, edges with two equivalent Cl(3)Nd4 tetrahedra, edges with two equivalent Cl(5)Nd4 tetrahedra, and edges with three equivalent Cl(1)Nd5 trigonal bipyramids. In the second Cl site, Cl(1) is bonded to one Nd(3), two equivalent Nd(1), and two equivalent Nd(2) atoms to form distorted ClNd5 trigonal bipyramids that share  a cornercorner with one Cl(2)Nd4 tetrahedra, corners with two equivalent Cl(4)Nd4 tetrahedra, corners with two equivalent Cl(5)Nd4 tetrahedra, corners with five equivalent Cl(3)Nd4 tetrahedra,  an edgeedge with one Cl(3)Nd4 tetrahedra, edges with two equivalent Cl(2)Nd4 tetrahedra, edges with two equivalent Cl(4)Nd4 tetrahedra, edges with three equivalent Cl(5)Nd4 tetrahedra, and edges with two equivalent Cl(1)Nd5 trigonal bipyramids. In the third Cl site, Cl(2) is bonded to one Nd(1) and three equivalent Nd(3) atoms to form ClNd4 tetrahedra that share  a cornercorner with one Cl(5)Nd4 tetrahedra, corners with two equivalent Cl(2)Nd4 tetrahedra, corners with five equivalent Cl(3)Nd4 tetrahedra, corners with five equivalent Cl(4)Nd4 tetrahedra,  a cornercorner with one Cl(1)Nd5 trigonal bipyramid,  an edgeedge with one Cl(4)Nd4 tetrahedra, edges with two equivalent Cl(2)Nd4 tetrahedra, and edges with two equivalent Cl(1)Nd5 trigonal bipyramids. In the fourth Cl site, Cl(3) is bonded to one Nd(2), one Nd(3), and two equivalent Nd(1) atoms to form ClNd4 tetrahedra that share  a cornercorner with one Cl(4)Nd4 tetrahedra,  a cornercorner with one Cl(5)Nd4 tetrahedra, corners with two equivalent Cl(3)Nd4 tetrahedra, corners with five equivalent Cl(2)Nd4 tetrahedra, corners with five equivalent Cl(1)Nd5 trigonal bipyramids, edges with two equivalent Cl(4)Nd4 tetrahedra, edges with two equivalent Cl(5)Nd4 tetrahedra, and  an edgeedge with one Cl(1)Nd5 trigonal bipyramid. In the fifth Cl site, Cl(4) is bonded to one Nd(1), one Nd(2), and two equivalent Nd(3) atoms to form ClNd4 tetrahedra that share  a cornercorner with one Cl(3)Nd4 tetrahedra, corners with two equivalent Cl(4)Nd4 tetrahedra, corners with four equivalent Cl(5)Nd4 tetrahedra, corners with five equivalent Cl(2)Nd4 tetrahedra, corners with two equivalent Cl(1)Nd5 trigonal bipyramids,  an edgeedge with one Cl(2)Nd4 tetrahedra, edges with two equivalent Cl(3)Nd4 tetrahedra, and edges with two equivalent Cl(1)Nd5 trigonal bipyramids.
Nd3TiO4Cl5 crystallizes in the orthorhombic Pnma space group. There are three inequivalent Nd sites. In the first Nd site, Nd(1) is bonded in a 2-coordinate geometry to two equivalent O(2), one Cl(2), one Cl(4), one Cl(5), two equivalent Cl(1), and two equivalent Cl(3) atoms. Both Nd(1)-O(2) bond lengths are 2.25 Å. The Nd(1)-Cl(2) bond length is 3.06 Å. The Nd(1)-Cl(4) bond length is 3.20 Å. The Nd(1)-Cl(5) bond length is 2.94 Å. Both Nd(1)-Cl(1) bond lengths are 3.25 Å. Both Nd(1)-Cl(3) bond lengths are 3.11 Å. In the second Nd site, Nd(2) is bonded in a 2-coordinate geometry to two equivalent O(3), one Cl(3), one Cl(4), two equivalent Cl(1), and three equivalent Cl(5) atoms. Both Nd(2)-O(3) bond lengths are 2.26 Å. The Nd(2)-Cl(3) bond length is 3.03 Å. The Nd(2)-Cl(4) bond length is 2.95 Å. Both Nd(2)-Cl(1) bond lengths are 3.25 Å. There is one shorter (2.95 Å) and two longer (3.10 Å) Nd(2)-Cl(5) bond lengths. In the third Nd site, Nd(3) is bonded in a distorted bent 120 degrees geometry to two equivalent O(4), one Cl(1), one Cl(3), two equivalent Cl(4), and three equivalent Cl(2) atoms. Both Nd(3)-O(4) bond lengths are 2.28 Å. The Nd(3)-Cl(1) bond length is 3.40 Å. The Nd(3)-Cl(3) bond length is 2.98 Å. Both Nd(3)-Cl(4) bond lengths are 3.09 Å. There are two shorter (3.06 Å) and one longer (3.13 Å) Nd(3)-Cl(2) bond length. Ti(1) is bonded to one O(2), one O(3), one O(4), and two equivalent O(1) atoms to form corner-sharing TiO5 trigonal bipyramids. The Ti(1)-O(2) bond length is 1.85 Å. The Ti(1)-O(3) bond length is 1.85 Å. The Ti(1)-O(4) bond length is 1.85 Å. Both Ti(1)-O(1) bond lengths are 2.02 Å. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted linear geometry to two equivalent Ti(1) atoms. In the second O site, O(2) is bonded in a trigonal planar geometry to two equivalent Nd(1) and one Ti(1) atom. In the third O site, O(3) is bonded in a trigonal planar geometry to two equivalent Nd(2) and one Ti(1) atom. In the fourth O site, O(4) is bonded in a trigonal planar geometry to two equivalent Nd(3) and one Ti(1) atom. There are five inequivalent Cl sites. In the first Cl site, Cl(5) is bonded to one Nd(1) and three equivalent Nd(2) atoms to form ClNd4 tetrahedra that share  a cornercorner with one Cl(2)Nd4 tetrahedra,  a cornercorner with one Cl(3)Nd4 tetrahedra, corners with two equivalent Cl(5)Nd4 tetrahedra, corners with four equivalent Cl(4)Nd4 tetrahedra, corners with two equivalent Cl(1)Nd5 trigonal bipyramids, edges with two equivalent Cl(3)Nd4 tetrahedra, edges with two equivalent Cl(5)Nd4 tetrahedra, and edges with three equivalent Cl(1)Nd5 trigonal bipyramids. In the second Cl site, Cl(1) is bonded to one Nd(3), two equivalent Nd(1), and two equivalent Nd(2) atoms to form distorted ClNd5 trigonal bipyramids that share  a cornercorner with one Cl(2)Nd4 tetrahedra, corners with two equivalent Cl(4)Nd4 tetrahedra, corners with two equivalent Cl(5)Nd4 tetrahedra, corners with five equivalent Cl(3)Nd4 tetrahedra,  an edgeedge with one Cl(3)Nd4 tetrahedra, edges with two equivalent Cl(2)Nd4 tetrahedra, edges with two equivalent Cl(4)Nd4 tetrahedra, edges with three equivalent Cl(5)Nd4 tetrahedra, and edges with two equivalent Cl(1)Nd5 trigonal bipyramids. In the third Cl site, Cl(2) is bonded to one Nd(1) and three equivalent Nd(3) atoms to form ClNd4 tetrahedra that share  a cornercorner with one Cl(5)Nd4 tetrahedra, corners with two equivalent Cl(2)Nd4 tetrahedra, corners with five equivalent Cl(3)Nd4 tetrahedra, corners with five equivalent Cl(4)Nd4 tetrahedra,  a cornercorner with one Cl(1)Nd5 trigonal bipyramid,  an edgeedge with one Cl(4)Nd4 tetrahedra, edges with two equivalent Cl(2)Nd4 tetrahedra, and edges with two equivalent Cl(1)Nd5 trigonal bipyramids. In the fourth Cl site, Cl(3) is bonded to one Nd(2), one Nd(3), and two equivalent Nd(1) atoms to form ClNd4 tetrahedra that share  a cornercorner with one Cl(4)Nd4 tetrahedra,  a cornercorner with one Cl(5)Nd4 tetrahedra, corners with two equivalent Cl(3)Nd4 tetrahedra, corners with five equivalent Cl(2)Nd4 tetrahedra, corners with five equivalent Cl(1)Nd5 trigonal bipyramids, edges with two equivalent Cl(4)Nd4 tetrahedra, edges with two equivalent Cl(5)Nd4 tetrahedra, and  an edgeedge with one Cl(1)Nd5 trigonal bipyramid. In the fifth Cl site, Cl(4) is bonded to one Nd(1), one Nd(2), and two equivalent Nd(3) atoms to form ClNd4 tetrahedra that share  a cornercorner with one Cl(3)Nd4 tetrahedra, corners with two equivalent Cl(4)Nd4 tetrahedra, corners with four equivalent Cl(5)Nd4 tetrahedra, corners with five equivalent Cl(2)Nd4 tetrahedra, corners with two equivalent Cl(1)Nd5 trigonal bipyramids,  an edgeedge with one Cl(2)Nd4 tetrahedra, edges with two equivalent Cl(3)Nd4 tetrahedra, and edges with two equivalent Cl(1)Nd5 trigonal bipyramids.