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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on CoPS3 by Materials Project

CoPS3 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one CoPS3 sheet oriented in the (0, 0, 1) direction. Co1+ is bonded to six S2- atoms to form edge-sharing CoS6 octahedra. There are four shorter (2.35 Å) and two longer (2.36 Å) Co–S bond lengths. P5+ is bonded in a trigonal planar geometry to three S2- atoms. There are two shorter (2.07 Å) and one longer (2.08 Å) P–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a trigonal non-coplanar geometry to two equivalent Co1+ and one P5+ atom. In the second S2- site, S2- is bonded in a trigonal non-coplanar geometry to two equivalent Co1+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CoPS by Materials Project

CoSP is Spinel-like structured and crystallizes in the cubic P2_13 space group. The structure is three-dimensional. Co3+ is bonded to three equivalent P1- and three equivalent S2- atoms to form CoP3S3 octahedra that share corners with twelve equivalent CoP3S3 octahedra, corners with three equivalent PCo3S tetrahedra, and corners with three equivalent SCo3P tetrahedra. The corner-sharing octahedral tilt angles are 64°. All Co–P bond lengths are 2.25 Å. All Co–S bond lengths are 2.27 Å. P1- is bonded to three equivalent Co3+ and one S2- atom to form PCo3S tetrahedra that share corners with three equivalent CoP3S3 octahedra, corners with six equivalent PCo3S tetrahedra, and corners with nine equivalent SCo3P tetrahedra. The corner-sharing octahedral tilt angles are 78°. The P–S bond length is 2.17 Å. S2- is bonded to three equivalent Co3+ and one P1- atom to form SCo3P tetrahedra that share corners with three equivalent CoP3S3 octahedra, corners with six equivalent SCo3P tetrahedra, and corners with nine equivalent PCo3S tetrahedra. The corner-sharing octahedral tilt angles are 78°.

36 MATERIALS SCIENCE↗