Materials Data on NiPS by Materials Project

Abstract

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°.