NiAsSe is Spinel-like structured and crystallizes in the cubic P2_13 space group. Ni(1) is bonded to three equivalent As(1) and three equivalent Se(1) atoms to form NiAs3Se3 octahedra that share corners with twelve equivalent Ni(1)As3Se3 octahedra, corners with three equivalent Se(1)Ni3As tetrahedra, and corners with three equivalent As(1)Ni3Se trigonal pyramids. The corner-sharing octahedral tilt angles range from 63-64°. As(1) is bonded to three equivalent Ni(1) and one Se(1) atom to form AsNi3Se trigonal pyramids that share corners with three equivalent Ni(1)As3Se3 octahedra, corners with nine equivalent Se(1)Ni3As tetrahedra, and corners with six equivalent As(1)Ni3Se trigonal pyramids. The corner-sharing octahedral tilt angles are 79°. Se(1) is bonded to three equivalent Ni(1) and one As(1) atom to form SeNi3As tetrahedra that share corners with three equivalent Ni(1)As3Se3 octahedra, corners with six equivalent Se(1)Ni3As tetrahedra, and corners with nine equivalent As(1)Ni3Se trigonal pyramids. The corner-sharing octahedral tilt angles are 80°.
NiAsSe is Spinel-like structured and crystallizes in the cubic P2_13 space group. Ni(1) is bonded to three equivalent As(1) and three equivalent Se(1) atoms to form NiAs3Se3 octahedra that share corners with twelve equivalent Ni(1)As3Se3 octahedra, corners with three equivalent Se(1)Ni3As tetrahedra, and corners with three equivalent As(1)Ni3Se trigonal pyramids. The corner-sharing octahedral tilt angles range from 63-64°. All Ni(1)-As(1) bond lengths are 2.41 Å. All Ni(1)-Se(1) bond lengths are 2.45 Å. As(1) is bonded to three equivalent Ni(1) and one Se(1) atom to form AsNi3Se trigonal pyramids that share corners with three equivalent Ni(1)As3Se3 octahedra, corners with nine equivalent Se(1)Ni3As tetrahedra, and corners with six equivalent As(1)Ni3Se trigonal pyramids. The corner-sharing octahedral tilt angles are 79°. The As(1)-Se(1) bond length is 2.46 Å. Se(1) is bonded to three equivalent Ni(1) and one As(1) atom to form SeNi3As tetrahedra that share corners with three equivalent Ni(1)As3Se3 octahedra, corners with six equivalent Se(1)Ni3As tetrahedra, and corners with nine equivalent As(1)Ni3Se trigonal pyramids. The corner-sharing octahedral tilt angles are 80°.