Materials Data on Ce3AlCrS7 by Materials Project
Ce3CrAlS7 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are three 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 2.84–3.03 Å. In the second Ce3+ site, Ce3+ is bonded in a 7-coordinate geometry to eight S2- atoms. There are a spread of Ce–S bond distances ranging from 2.85–3.47 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 2.84–3.04 Å. Cr2+ is bonded to six S2- atoms to form face-sharing CrS6 octahedra. There are a spread of Cr–S bond distances ranging from 2.51–2.56 Å. Al3+ is bonded in a tetrahedral geometry to four S2- atoms. There are one shorter (2.23 Å) and three longer (2.27 Å) Al–S bond lengths. There are seven inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted tetrahedral geometry to three Ce3+ and one Al3+ atom. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Ce3+ and one Al3+ atom. In the third S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Ce3+ and one Al3+ atom. In the fourth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Ce3+ and one Al3+ atom. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to three Ce3+ and two equivalent Cr2+ atoms. In the sixth S2- site, S2- is bonded in a 5-coordinate geometry to four Ce3+ and two equivalent Cr2+ atoms. In the seventh S2- site, S2- is bonded in a 5-coordinate geometry to three Ce3+ and two equivalent Cr2+ atoms.