NiPS is Spinel-like structured and crystallizes in the cubic P2_13 space group. Ni(1) is bonded to three equivalent P(1) and three equivalent S(1) atoms to form NiP3S3 octahedra that share corners with twelve equivalent Ni(1)P3S3 octahedra, corners with three equivalent P(1)Ni3S tetrahedra, and corners with three equivalent S(1)Ni3P tetrahedra. The corner-sharing octahedral tilt angles are 65°. P(1) is bonded to three equivalent Ni(1) and one S(1) atom to form PNi3S tetrahedra that share corners with three equivalent Ni(1)P3S3 octahedra, corners with six equivalent P(1)Ni3S tetrahedra, and corners with nine equivalent S(1)Ni3P tetrahedra. The corner-sharing octahedral tilt angles are 76°. S(1) is bonded to three equivalent Ni(1) and one P(1) atom to form SNi3P tetrahedra that share corners with three equivalent Ni(1)P3S3 octahedra, corners with six equivalent S(1)Ni3P tetrahedra, and corners with nine equivalent P(1)Ni3S tetrahedra. The corner-sharing octahedral tilt angles are 77°.
NiPS is Spinel-like structured and crystallizes in the cubic P2_13 space group. Ni(1) is bonded to three equivalent P(1) and three equivalent S(1) atoms to form NiP3S3 octahedra that share corners with twelve equivalent Ni(1)P3S3 octahedra, corners with three equivalent P(1)Ni3S tetrahedra, and corners with three equivalent S(1)Ni3P tetrahedra. The corner-sharing octahedral tilt angles are 65°. All Ni(1)-P(1) bond lengths are 2.29 Å. All Ni(1)-S(1) bond lengths are 2.35 Å. P(1) is bonded to three equivalent Ni(1) and one S(1) atom to form PNi3S tetrahedra that share corners with three equivalent Ni(1)P3S3 octahedra, corners with six equivalent P(1)Ni3S tetrahedra, and corners with nine equivalent S(1)Ni3P tetrahedra. The corner-sharing octahedral tilt angles are 76°. The P(1)-S(1) bond length is 2.13 Å. S(1) is bonded to three equivalent Ni(1) and one P(1) atom to form SNi3P tetrahedra that share corners with three equivalent Ni(1)P3S3 octahedra, corners with six equivalent S(1)Ni3P tetrahedra, and corners with nine equivalent P(1)Ni3S tetrahedra. The corner-sharing octahedral tilt angles are 77°.