Materials Data on Co2PS3 by Materials Project

Abstract

Co2PS3 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two inequivalent Co+1.50+ sites. In the first Co+1.50+ site, Co+1.50+ is bonded to five S2- atoms to form corner-sharing CoS5 square pyramids. There are a spread of Co–S bond distances ranging from 2.29–2.31 Å. In the second Co+1.50+ site, Co+1.50+ is bonded in a rectangular see-saw-like geometry to four S2- atoms. There are a spread of Co–S bond distances ranging from 2.25–2.31 Å. P3+ is bonded in a single-bond geometry to one S2- atom. The P–S bond length is 2.16 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to three Co+1.50+ and one S2- atom. The S–S bond length is 2.16 Å. In the second S2- site, S2- is bonded to three Co+1.50+ and one P3+ atom to form corner-sharing SCo3P tetrahedra. In the third S2- site, S2- is bonded in a 4-coordinate geometry to three Co+1.50+ and one S2- atom.