Materials Data on Ce4CoS7 by Materials Project
Ce4CoS7 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are four inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Ce–S bond distances ranging from 2.75–3.39 Å. In the second Ce3+ site, Ce3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Ce–S bond distances ranging from 2.74–3.40 Å. In the third Ce3+ site, Ce3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Ce–S bond distances ranging from 2.72–3.37 Å. In the fourth Ce3+ site, Ce3+ is bonded in a 4-coordinate geometry to five S2- atoms. There are a spread of Ce–S bond distances ranging from 2.67–3.32 Å. Co2+ is bonded in a trigonal planar geometry to three S2- atoms. There are one shorter (2.19 Å) and two longer (2.21 Å) Co–S bond lengths. There are seven inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to four Ce3+ and one Co2+ atom. In the second S2- site, S2- is bonded in a 5-coordinate geometry to three Ce3+ and one Co2+ atom. In the third S2- site, S2- is bonded to three Ce3+ and one Co2+ atom to form distorted corner-sharing SCe3Co trigonal pyramids. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to four Ce3+ atoms. In the fifth S2- site, S2- is bonded in a 4-coordinate geometry to four Ce3+ atoms. In the sixth S2- site, S2- is bonded in a 4-coordinate geometry to four Ce3+ atoms. In the seventh S2- site, S2- is bonded to four Ce3+ atoms to form corner-sharing SCe4 tetrahedra.