Materials Data on Ce4CrS7 by Materials Project

Ce4CrS7 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 to seven S2- atoms to form distorted corner-sharing CeS7 pentagonal bipyramids. There are a spread of Ce–S bond distances ranging from 2.78–3.11 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 2.68–3.38 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 2.76–3.22 Å. In the fourth 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 2.65–3.50 Å. Cr2+ is bonded in a 5-coordinate geometry to six S2- atoms. There are a spread of Cr–S bond distances ranging from 2.49–3.25 Å. There are seven inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to four Ce3+ and two equivalent Cr2+ atoms. In the second S2- site, S2- is bonded in a 4-coordinate geometry to three Ce3+ and two equivalent Cr2+ atoms. In the third S2- site, S2- is bonded in a 5-coordinate geometry to four Ce3+ and two equivalent Cr2+ atoms. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to five Ce3+ atoms. In the fifth S2- site, S2- is bonded to four Ce3+ atoms to form a mixture of distorted edge and corner-sharing SCe4 trigonal pyramids. 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 a mixture of edge and corner-sharing SCe4 tetrahedra.