Materials Data on Ce3SiAgS7 by Materials Project
Ce3AgSiS7 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 8-coordinate geometry to eight S2- atoms. There are a spread of Ce–S bond distances ranging from 2.88–3.08 Å. In the second Ce3+ site, Ce3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ce–S bond distances ranging from 2.89–3.09 Å. In the third Ce3+ site, Ce3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ce–S bond distances ranging from 2.89–3.09 Å. Ag1+ is bonded in a trigonal planar geometry to three S2- atoms. There are two shorter (2.44 Å) and one longer (2.46 Å) Ag–S bond lengths. Si4+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Si–S bond distances ranging from 2.12–2.16 Å. There are seven inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted tetrahedral geometry to three Ce3+ and one Si4+ atom. In the second S2- site, S2- is bonded in a 4-coordinate geometry to three Ce3+ and one Si4+ atom. In the third S2- site, S2- is bonded in a 4-coordinate geometry to three Ce3+ and one Si4+ atom. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to three Ce3+ and one Si4+ atom. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to four Ce3+ and one Ag1+ atom. In the sixth S2- site, S2- is bonded in a 5-coordinate geometry to four Ce3+ and one Ag1+ atom. In the seventh S2- site, S2- is bonded in a 5-coordinate geometry to four Ce3+ and one Ag1+ atom.