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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Ce2SiS5 by Materials Project

Ce2SiS5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Ce–S bond distances ranging from 2.88–3.29 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 2.79–3.09 Å. 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 five inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to four 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 to four Ce3+ atoms to form a mixture of distorted corner and edge-sharing SCe4 trigonal pyramids. In the fifth S2- site, S2- is bonded in a 1-coordinate geometry to three Ce3+ and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce4(SiS4)3 by Materials Project

Ce4(SiS4)3 crystallizes in the trigonal R3c space group. The structure is three-dimensional. there are two 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 2.86–3.06 Å. In the second Ce3+ site, Ce3+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Ce–S bond distances ranging from 2.89–3.39 Å. Si4+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Si–S bond distances ranging from 2.12–2.17 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to three Ce3+ and one Si4+ atom. In the second S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Ce3+ and one Si4+ atom. In the third S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Ce3+ and one Si4+ atom. In the fourth S2- site, S2- is bonded to three Ce3+ and one Si4+ atom to form a mixture of distorted edge and corner-sharing SCe3Si tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce2SiS5 by Materials Project

Ce2SiS5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two 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 2.71–3.11 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 2.70–2.90 Å. Si4+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of Si–S bond distances ranging from 2.21–2.27 Å. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to four Ce3+ atoms. In the second S2- site, S2- is bonded in a distorted trigonal planar geometry to two equivalent Ce3+ and one Si4+ atom. In the third S2- site, S2- is bonded to three Ce3+ and one Si4+ atom to form distorted corner-sharing SCe3Si trigonal pyramids. In the fourth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Ce3+ and one Si4+ atom. In the fifth S2- site, S2- is bonded in a 3-coordinate geometry to three Ce3+ atoms.

36 MATERIALS SCIENCE↗