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DOE OSTI2020

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°.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Ni4As3S5 by Materials Project

Ni4As3S5 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded in a distorted T-shaped geometry to three equivalent S2- atoms. All Ni–S bond lengths are 2.33 Å. In the second Ni2+ site, Ni2+ is bonded in a rectangular see-saw-like geometry to four S2- atoms. There are a spread of Ni–S bond distances ranging from 2.31–2.41 Å. As+0.67+ is bonded in a single-bond geometry to one S2- atom. The As–S bond length is 2.31 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Ni2+ and one S2- atom to form distorted corner-sharing SNi3S tetrahedra. The S–S bond length is 2.08 Å. In the second S2- site, S2- is bonded to three Ni2+ and one As+0.67+ atom to form corner-sharing SNi3As tetrahedra. In the third S2- site, S2- is bonded to three equivalent Ni2+ and one S2- atom to form distorted corner-sharing SNi3S tetrahedra.

36 MATERIALS SCIENCE↗