NiPt3O6 is Hausmannite-derived structured and crystallizes in the orthorhombic Pbam space group. There are two inequivalent Pt sites. In the first Pt site, Pt(1) is bonded in a square co-planar geometry to two equivalent O(2) and two equivalent O(3) atoms. In the second Pt site, Pt(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form a mixture of 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 two equivalent O(2), two equivalent O(3), and four equivalent O(1) atoms. There are three 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 four equivalent O(2)NiPt3 tetrahedra, corners with four equivalent O(3)NiPt3 tetrahedra, corners with six equivalent O(1)Ni2Pt2 tetrahedra,  an edgeedge with one O(1)Ni2Pt2 tetrahedra, edges with two equivalent O(2)NiPt3 tetrahedra, and edges with two equivalent O(3)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 four equivalent O(2)NiPt3 tetrahedra, corners with four equivalent O(3)NiPt3 tetrahedra, edges with two equivalent O(1)Ni2Pt2 tetrahedra, and edges with two equivalent O(3)NiPt3 tetrahedra. In the third O site, O(3) is bonded to one Pt(1), two equivalent Pt(2), and one Ni(1) atom to form ONiPt3 tetrahedra that share corners with four equivalent O(1)Ni2Pt2 tetrahedra, corners with four equivalent O(2)NiPt3 tetrahedra, corners with four equivalent O(3)NiPt3 tetrahedra, edges with two equivalent O(1)Ni2Pt2 tetrahedra, and edges with two equivalent O(2)NiPt3 tetrahedra.
NiPt3O6 is Hausmannite-derived structured and crystallizes in the orthorhombic Pbam space group. There are two inequivalent Pt sites. In the first Pt site, Pt(1) is bonded in a square co-planar geometry to two equivalent O(2) and two equivalent O(3) atoms. Both Pt(1)-O(2) bond lengths are 1.97 Å. Both Pt(1)-O(3) bond lengths are 1.98 Å. In the second Pt site, Pt(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form a mixture of corner and edge-sharing PtO6 octahedra. The corner-sharing octahedral tilt angles are 60°. There is one shorter (2.07 Å) and one longer (2.09 Å) Pt(2)-O(1) bond length. Both Pt(2)-O(2) bond lengths are 2.03 Å. Both Pt(2)-O(3) bond lengths are 2.05 Å. Ni(1) is bonded in a distorted body-centered cubic geometry to two equivalent O(2), two equivalent O(3), and four equivalent O(1) atoms. Both Ni(1)-O(2) bond lengths are 2.50 Å. Both Ni(1)-O(3) bond lengths are 2.37 Å. All Ni(1)-O(1) bond lengths are 2.17 Å. There are three 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 four equivalent O(2)NiPt3 tetrahedra, corners with four equivalent O(3)NiPt3 tetrahedra, corners with six equivalent O(1)Ni2Pt2 tetrahedra,  an edgeedge with one O(1)Ni2Pt2 tetrahedra, edges with two equivalent O(2)NiPt3 tetrahedra, and edges with two equivalent O(3)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 four equivalent O(2)NiPt3 tetrahedra, corners with four equivalent O(3)NiPt3 tetrahedra, edges with two equivalent O(1)Ni2Pt2 tetrahedra, and edges with two equivalent O(3)NiPt3 tetrahedra. In the third O site, O(3) is bonded to one Pt(1), two equivalent Pt(2), and one Ni(1) atom to form ONiPt3 tetrahedra that share corners with four equivalent O(1)Ni2Pt2 tetrahedra, corners with four equivalent O(2)NiPt3 tetrahedra, corners with four equivalent O(3)NiPt3 tetrahedra, edges with two equivalent O(1)Ni2Pt2 tetrahedra, and edges with two equivalent O(2)NiPt3 tetrahedra.