Bi2Nd2Ti3O12 is Pb (Zr_0.50 Ti_0.48) O_3-derived structured and crystallizes in the orthorhombic Aea2 space group. Nd(1) is bonded in a 9-coordinate geometry to two equivalent O(2), two equivalent O(5), two equivalent O(6), and three equivalent O(1) atoms. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to two equivalent O(1) and four equivalent O(6) atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 25°. In the second Ti site, Ti(2) is bonded in a 6-coordinate geometry to one O(1), one O(4), two equivalent O(2), and two equivalent O(5) atoms. Bi(1) is bonded in a 5-coordinate geometry to one O(4) and four equivalent O(3) atoms. There are six inequivalent O sites. In the first O site, O(2) is bonded to two equivalent Nd(1) and two equivalent Ti(2) atoms to form distorted edge-sharing ONd2Ti2 tetrahedra. In the second O site, O(3) is bonded to four equivalent Bi(1) atoms to form a mixture of corner and edge-sharing OBi4 tetrahedra. In the third O site, O(4) is bonded in a distorted single-bond geometry to one Ti(2) and one Bi(1) atom. In the fourth O site, O(5) is bonded in a distorted linear geometry to two equivalent Nd(1) and two equivalent Ti(2) atoms. In the fifth O site, O(6) is bonded in a 4-coordinate geometry to two equivalent Nd(1) and two equivalent Ti(1) atoms. In the sixth O site, O(1) is bonded in a 5-coordinate geometry to three equivalent Nd(1), one Ti(1), and one Ti(2) atom.
Bi2Nd2Ti3O12 is Pb (Zr_0.50 Ti_0.48) O_3-derived structured and crystallizes in the orthorhombic Aea2 space group. Nd(1) is bonded in a 9-coordinate geometry to two equivalent O(2), two equivalent O(5), two equivalent O(6), and three equivalent O(1) atoms. There is one shorter (2.39 Å) and one longer (2.40 Å) Nd(1)-O(2) bond length. There is one shorter (2.63 Å) and one longer (2.77 Å) Nd(1)-O(5) bond length. There is one shorter (2.53 Å) and one longer (2.68 Å) Nd(1)-O(6) bond length. There are a spread of Nd(1)-O(1) bond distances ranging from 2.33-2.88 Å. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to two equivalent O(1) and four equivalent O(6) atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 25°. Both Ti(1)-O(1) bond lengths are 1.94 Å. There are two shorter (1.94 Å) and two longer (2.01 Å) Ti(1)-O(6) bond lengths. In the second Ti site, Ti(2) is bonded in a 6-coordinate geometry to one O(1), one O(4), two equivalent O(2), and two equivalent O(5) atoms. The Ti(2)-O(1) bond length is 2.41 Å. The Ti(2)-O(4) bond length is 1.78 Å. There is one shorter (2.01 Å) and one longer (2.05 Å) Ti(2)-O(2) bond length. There is one shorter (1.92 Å) and one longer (1.95 Å) Ti(2)-O(5) bond length. Bi(1) is bonded in a 5-coordinate geometry to one O(4) and four equivalent O(3) atoms. The Bi(1)-O(4) bond length is 2.47 Å. There are a spread of Bi(1)-O(3) bond distances ranging from 2.24-2.40 Å. There are six inequivalent O sites. In the first O site, O(2) is bonded to two equivalent Nd(1) and two equivalent Ti(2) atoms to form distorted edge-sharing ONd2Ti2 tetrahedra. In the second O site, O(3) is bonded to four equivalent Bi(1) atoms to form a mixture of corner and edge-sharing OBi4 tetrahedra. In the third O site, O(4) is bonded in a distorted single-bond geometry to one Ti(2) and one Bi(1) atom. In the fourth O site, O(5) is bonded in a distorted linear geometry to two equivalent Nd(1) and two equivalent Ti(2) atoms. In the fifth O site, O(6) is bonded in a 4-coordinate geometry to two equivalent Nd(1) and two equivalent Ti(1) atoms. In the sixth O site, O(1) is bonded in a 5-coordinate geometry to three equivalent Nd(1), one Ti(1), and one Ti(2) atom.