Materials Data on NiAsS by Materials Project
NiAsS is Spinel-like structured and crystallizes in the cubic P2_13 space group. The structure is three-dimensional. Ni3+ is bonded to three equivalent As1- and three equivalent S2- atoms to form NiAs3S3 octahedra that share corners with twelve equivalent NiAs3S3 octahedra, corners with three equivalent AsNi3S tetrahedra, and corners with three equivalent SNi3As tetrahedra. The corner-sharing octahedral tilt angles are 64°. All Ni–As bond lengths are 2.41 Å. All Ni–S bond lengths are 2.34 Å. As1- is bonded to three equivalent Ni3+ and one S2- atom to form AsNi3S tetrahedra that share corners with three equivalent NiAs3S3 octahedra, corners with six equivalent AsNi3S tetrahedra, and corners with nine equivalent SNi3As tetrahedra. The corner-sharing octahedral tilt angles are 78°. The As–S bond length is 2.33 Å. S2- is bonded to three equivalent Ni3+ and one As1- atom to form SNi3As tetrahedra that share corners with three equivalent NiAs3S3 octahedra, corners with six equivalent SNi3As tetrahedra, and corners with nine equivalent AsNi3S tetrahedra. The corner-sharing octahedral tilt angles are 79°.