NiCu2SnO4 crystallizes in the monoclinic P2/m space group. Ni(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form NiO6 octahedra that share edges with two equivalent Ni(1)O6 octahedra and edges with four equivalent Sn(1)O6 octahedra. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a linear geometry to two equivalent O(2) atoms. In the second Cu site, Cu(2) is bonded in a linear geometry to two equivalent O(1) atoms. Sn(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form SnO6 octahedra that share edges with two equivalent Sn(1)O6 octahedra and edges with four equivalent Ni(1)O6 octahedra. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Ni(1), one Cu(2), and one Sn(1) atom to form distorted OCuNi2Sn tetrahedra that share corners with four equivalent O(2)CuNiSn2 tetrahedra, corners with six equivalent O(1)CuNi2Sn tetrahedra,  an edgeedge with one O(1)CuNi2Sn tetrahedra, and edges with two equivalent O(2)CuNiSn2 tetrahedra. In the second O site, O(2) is bonded to one Ni(1), one Cu(1), and two equivalent Sn(1) atoms to form distorted OCuNiSn2 tetrahedra that share corners with four equivalent O(1)CuNi2Sn tetrahedra, corners with six equivalent O(2)CuNiSn2 tetrahedra,  an edgeedge with one O(2)CuNiSn2 tetrahedra, and edges with two equivalent O(1)CuNi2Sn tetrahedra.
NiCu2SnO4 crystallizes in the monoclinic P2/m space group. Ni(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form NiO6 octahedra that share edges with two equivalent Ni(1)O6 octahedra and edges with four equivalent Sn(1)O6 octahedra. Both Ni(1)-O(2) bond lengths are 2.09 Å. All Ni(1)-O(1) bond lengths are 2.12 Å. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a linear geometry to two equivalent O(2) atoms. Both Cu(1)-O(2) bond lengths are 1.84 Å. In the second Cu site, Cu(2) is bonded in a linear geometry to two equivalent O(1) atoms. Both Cu(2)-O(1) bond lengths are 1.86 Å. Sn(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form SnO6 octahedra that share edges with two equivalent Sn(1)O6 octahedra and edges with four equivalent Ni(1)O6 octahedra. Both Sn(1)-O(1) bond lengths are 2.06 Å. All Sn(1)-O(2) bond lengths are 2.12 Å. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Ni(1), one Cu(2), and one Sn(1) atom to form distorted OCuNi2Sn tetrahedra that share corners with four equivalent O(2)CuNiSn2 tetrahedra, corners with six equivalent O(1)CuNi2Sn tetrahedra,  an edgeedge with one O(1)CuNi2Sn tetrahedra, and edges with two equivalent O(2)CuNiSn2 tetrahedra. In the second O site, O(2) is bonded to one Ni(1), one Cu(1), and two equivalent Sn(1) atoms to form distorted OCuNiSn2 tetrahedra that share corners with four equivalent O(1)CuNi2Sn tetrahedra, corners with six equivalent O(2)CuNiSn2 tetrahedra,  an edgeedge with one O(2)CuNiSn2 tetrahedra, and edges with two equivalent O(1)CuNi2Sn tetrahedra.