NiPt3O6 crystallizes in the orthorhombic Cmmm space group. There are two inequivalent Pt sites. In the first Pt site, Pt(1) is bonded in a square co-planar geometry to four equivalent O(2) atoms. In the second Pt site, Pt(2) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form a mixture of distorted corner and edge-sharing PtO6 octahedra. The corner-sharing octahedral tilt angles are 60°. Ni(1) is bonded in a distorted body-centered cubic geometry to four equivalent O(1) and four equivalent O(2) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Pt(2) and two equivalent Ni(1) atoms to form ONi2Pt2 tetrahedra that share corners with six equivalent O(1)Ni2Pt2 tetrahedra, corners with eight equivalent O(2)NiPt3 tetrahedra,  an edgeedge with one O(1)Ni2Pt2 tetrahedra, and edges with four equivalent O(2)NiPt3 tetrahedra. In the second O site, O(2) is bonded to one Pt(1), two equivalent Pt(2), and one Ni(1) atom to form distorted ONiPt3 tetrahedra that share corners with four equivalent O(1)Ni2Pt2 tetrahedra, corners with eight equivalent O(2)NiPt3 tetrahedra, edges with two equivalent O(1)Ni2Pt2 tetrahedra, and edges with two equivalent O(2)NiPt3 tetrahedra.
NiPt3O6 crystallizes in the orthorhombic Cmmm space group. There are two inequivalent Pt sites. In the first Pt site, Pt(1) is bonded in a square co-planar geometry to four equivalent O(2) atoms. All Pt(1)-O(2) bond lengths are 1.96 Å. In the second Pt site, Pt(2) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form a mixture of distorted corner and edge-sharing PtO6 octahedra. The corner-sharing octahedral tilt angles are 60°. Both Pt(2)-O(1) bond lengths are 2.07 Å. All Pt(2)-O(2) bond lengths are 2.02 Å. Ni(1) is bonded in a distorted body-centered cubic geometry to four equivalent O(1) and four equivalent O(2) atoms. All Ni(1)-O(1) bond lengths are 2.14 Å. All Ni(1)-O(2) bond lengths are 2.42 Å. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Pt(2) and two equivalent Ni(1) atoms to form ONi2Pt2 tetrahedra that share corners with six equivalent O(1)Ni2Pt2 tetrahedra, corners with eight equivalent O(2)NiPt3 tetrahedra,  an edgeedge with one O(1)Ni2Pt2 tetrahedra, and edges with four equivalent O(2)NiPt3 tetrahedra. In the second O site, O(2) is bonded to one Pt(1), two equivalent Pt(2), and one Ni(1) atom to form distorted ONiPt3 tetrahedra that share corners with four equivalent O(1)Ni2Pt2 tetrahedra, corners with eight equivalent O(2)NiPt3 tetrahedra, edges with two equivalent O(1)Ni2Pt2 tetrahedra, and edges with two equivalent O(2)NiPt3 tetrahedra.