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DOE OSTI2020

Materials Data on NiPS by Materials Project

NiPS is Spinel-like structured and crystallizes in the cubic P2_13 space group. The structure is three-dimensional. Ni3+ is bonded to three equivalent P1- and three equivalent S2- atoms to form NiP3S3 octahedra that share corners with twelve equivalent NiP3S3 octahedra, corners with three equivalent PNi3S tetrahedra, and corners with three equivalent SNi3P tetrahedra. The corner-sharing octahedral tilt angles are 65°. All Ni–P bond lengths are 2.29 Å. All Ni–S bond lengths are 2.35 Å. P1- is bonded to three equivalent Ni3+ and one S2- atom to form PNi3S tetrahedra that share corners with three equivalent NiP3S3 octahedra, corners with six equivalent PNi3S tetrahedra, and corners with nine equivalent SNi3P tetrahedra. The corner-sharing octahedral tilt angles are 77°. The P–S bond length is 2.15 Å. S2- is bonded to three equivalent Ni3+ and one P1- atom to form SNi3P tetrahedra that share corners with three equivalent NiP3S3 octahedra, corners with six equivalent SNi3P tetrahedra, and corners with nine equivalent PNi3S tetrahedra. The corner-sharing octahedral tilt angles are 77°.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on NiPS3 by Materials Project

NiPS3 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one NiPS3 sheet oriented in the (0, 0, 1) direction. Ni1+ is bonded to six S2- atoms to form edge-sharing NiS6 octahedra. There are two shorter (2.43 Å) and four longer (2.44 Å) Ni–S bond lengths. P5+ is bonded in a trigonal planar geometry to three S2- atoms. All P–S bond lengths are 2.06 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ni1+ and one P5+ atom. In the second S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ni1+ and one P5+ atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Ni(PS3)2 by Materials Project

Ni(PS3)2 crystallizes in the monoclinic C2 space group. The structure is two-dimensional and consists of one Ni(PS3)2 sheet oriented in the (0, 0, 1) direction. Ni2+ is bonded in an octahedral geometry to six S2- atoms. All Ni–S bond lengths are 2.36 Å. P5+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are two shorter (2.04 Å) and one longer (2.05 Å) P–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a water-like geometry to one Ni2+ and one P5+ atom. In the second S2- site, S2- is bonded in a water-like geometry to one Ni2+ and one P5+ atom. In the third S2- site, S2- is bonded in a water-like geometry to one Ni2+ and one P5+ atom.

36 MATERIALS SCIENCE↗