Materials Data on ZnCo2S5 by Materials Project

Co2ZnS5 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Co4+ sites. In the first Co4+ site, Co4+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing CoS5 trigonal bipyramids. There are a spread of Co–S bond distances ranging from 2.15–2.22 Å. In the second Co4+ site, Co4+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing CoS5 trigonal bipyramids. There are a spread of Co–S bond distances ranging from 2.15–2.22 Å. Zn2+ is bonded in a 2-coordinate geometry to eight S2- atoms. There are a spread of Zn–S bond distances ranging from 2.38–2.94 Å. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded to two Co4+ and two equivalent Zn2+ atoms to form corner-sharing SZn2Co2 tetrahedra. In the second S2- site, S2- is bonded in a distorted see-saw-like geometry to three equivalent Co4+ and one Zn2+ atom. In the third S2- site, S2- is bonded in a distorted see-saw-like geometry to three equivalent Co4+ and one Zn2+ atom. In the fourth S2- site, S2- is bonded in a 1-coordinate geometry to one Co4+, two equivalent Zn2+, and one S2- atom. The S–S bond length is 2.14 Å. In the fifth S2- site, S2- is bonded in a 1-coordinate geometry to one Co4+, two equivalent Zn2+, and one S2- atom.