NdSrNiO4 is (La,Ba)CuO4-derived structured and crystallizes in the orthorhombic Cmcm space group. Sr(1) is bonded in a 9-coordinate geometry to two equivalent O(1), three equivalent O(2), and four equivalent O(3) atoms. Nd(1) is bonded in a 9-coordinate geometry to two equivalent O(2), three equivalent O(1), and four equivalent O(3) atoms. Ni(1) is bonded to one O(1), one O(2), and four equivalent O(3) atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedra are not tilted. There are three inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Sr(1), three equivalent Nd(1), and one Ni(1) atom to form distorted OSr2Nd3Ni octahedra that share  a cornercorner with one O(2)Sr3Nd2Ni octahedra, corners with four equivalent O(1)Sr2Nd3Ni octahedra, corners with twelve equivalent O(3)Sr2Nd2Ni2 octahedra, edges with two equivalent O(1)Sr2Nd3Ni octahedra, edges with six equivalent O(2)Sr3Nd2Ni octahedra, and faces with four equivalent O(3)Sr2Nd2Ni2 octahedra. The corner-sharing octahedral tilt angles range from 0-53°. In the second O site, O(2) is bonded to three equivalent Sr(1), two equivalent Nd(1), and one Ni(1) atom to form distorted OSr3Nd2Ni octahedra that share  a cornercorner with one O(1)Sr2Nd3Ni octahedra, corners with four equivalent O(2)Sr3Nd2Ni octahedra, corners with twelve equivalent O(3)Sr2Nd2Ni2 octahedra, edges with two equivalent O(2)Sr3Nd2Ni octahedra, edges with six equivalent O(1)Sr2Nd3Ni octahedra, and faces with four equivalent O(3)Sr2Nd2Ni2 octahedra. The corner-sharing octahedral tilt angles range from 0-55°. In the third O site, O(3) is bonded to two equivalent Sr(1), two equivalent Nd(1), and two equivalent Ni(1) atoms to form distorted OSr2Nd2Ni2 octahedra that share corners with two equivalent O(3)Sr2Nd2Ni2 octahedra, corners with six equivalent O(1)Sr2Nd3Ni octahedra, corners with six equivalent O(2)Sr3Nd2Ni octahedra, edges with two equivalent O(3)Sr2Nd2Ni2 octahedra, faces with two equivalent O(1)Sr2Nd3Ni octahedra, faces with two equivalent O(2)Sr3Nd2Ni octahedra, and faces with four equivalent O(3)Sr2Nd2Ni2 octahedra. The corner-sharing octahedral tilt angles range from 0-55°.
NdSrNiO4 is (La,Ba)CuO4-derived structured and crystallizes in the orthorhombic Cmcm space group. Sr(1) is bonded in a 9-coordinate geometry to two equivalent O(1), three equivalent O(2), and four equivalent O(3) atoms. Both Sr(1)-O(1) bond lengths are 2.73 Å. There is one shorter (2.43 Å) and two longer (2.71 Å) Sr(1)-O(2) bond lengths. All Sr(1)-O(3) bond lengths are 2.62 Å. Nd(1) is bonded in a 9-coordinate geometry to two equivalent O(2), three equivalent O(1), and four equivalent O(3) atoms. Both Nd(1)-O(2) bond lengths are 2.72 Å. There is one shorter (2.36 Å) and two longer (2.75 Å) Nd(1)-O(1) bond lengths. All Nd(1)-O(3) bond lengths are 2.55 Å. Ni(1) is bonded to one O(1), one O(2), and four equivalent O(3) atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedra are not tilted. The Ni(1)-O(1) bond length is 2.19 Å. The Ni(1)-O(2) bond length is 2.01 Å. All Ni(1)-O(3) bond lengths are 1.91 Å. There are three inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Sr(1), three equivalent Nd(1), and one Ni(1) atom to form distorted OSr2Nd3Ni octahedra that share  a cornercorner with one O(2)Sr3Nd2Ni octahedra, corners with four equivalent O(1)Sr2Nd3Ni octahedra, corners with twelve equivalent O(3)Sr2Nd2Ni2 octahedra, edges with two equivalent O(1)Sr2Nd3Ni octahedra, edges with six equivalent O(2)Sr3Nd2Ni octahedra, and faces with four equivalent O(3)Sr2Nd2Ni2 octahedra. The corner-sharing octahedral tilt angles range from 0-53°. In the second O site, O(2) is bonded to three equivalent Sr(1), two equivalent Nd(1), and one Ni(1) atom to form distorted OSr3Nd2Ni octahedra that share  a cornercorner with one O(1)Sr2Nd3Ni octahedra, corners with four equivalent O(2)Sr3Nd2Ni octahedra, corners with twelve equivalent O(3)Sr2Nd2Ni2 octahedra, edges with two equivalent O(2)Sr3Nd2Ni octahedra, edges with six equivalent O(1)Sr2Nd3Ni octahedra, and faces with four equivalent O(3)Sr2Nd2Ni2 octahedra. The corner-sharing octahedral tilt angles range from 0-55°. In the third O site, O(3) is bonded to two equivalent Sr(1), two equivalent Nd(1), and two equivalent Ni(1) atoms to form distorted OSr2Nd2Ni2 octahedra that share corners with two equivalent O(3)Sr2Nd2Ni2 octahedra, corners with six equivalent O(1)Sr2Nd3Ni octahedra, corners with six equivalent O(2)Sr3Nd2Ni octahedra, edges with two equivalent O(3)Sr2Nd2Ni2 octahedra, faces with two equivalent O(1)Sr2Nd3Ni octahedra, faces with two equivalent O(2)Sr3Nd2Ni octahedra, and faces with four equivalent O(3)Sr2Nd2Ni2 octahedra. The corner-sharing octahedral tilt angles range from 0-55°.