Materials Data on Ce6Si4S17 by Materials Project

Abstract

Ce6Si4S17 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are six 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 2.89–3.27 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 2.77–3.43 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 2.90–3.17 Å. In the fourth Ce3+ site, Ce3+ is bonded to seven S2- atoms to form distorted CeS7 pentagonal bipyramids that share corners with two SiS4 tetrahedra and edges with two SiS4 tetrahedra. There are a spread of Ce–S bond distances ranging from 2.86–3.05 Å. In the fifth 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 2.89–3.31 Å. In the sixth 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 2.88–3.25 Å. There are four inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four S2- atoms to form SiS4 tetrahedra that share a cornercorner with one CeS7 pentagonal bipyramid and an edgeedge with one CeS7 pentagonal bipyramid. There are a spread of Si–S bond distances ranging from 2.10–2.16 Å. In the second Si4+ site, Si4+ is bonded to four S2- atoms to form SiS4 tetrahedra that share an edgeedge with one CeS7 pentagonal bipyramid. There are a spread of Si–S bond distances ranging from 2.12–2.15 Å. In the third Si4+ site, Si4+ is bonded to four S2- atoms to form SiS4 tetrahedra that share a cornercorner with one CeS7 pentagonal bipyramid. There are a spread of Si–S bond distances ranging from 2.10–2.15 Å. In the fourth Si4+ site, Si4+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Si–S bond distances ranging from 2.10–2.15 Å. There are seventeen inequivalent S2- sites. In the first S2- site, S2- is bonded to three Ce3+ and one Si4+ atom to form distorted SCe3Si trigonal pyramids that share a cornercorner with one SCe4 tetrahedra and corners with two SCe3Si trigonal pyramids. 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 1-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 corner and edge-sharing SCe4 tetrahedra. In the fifth S2- site, S2- is bonded in a 3-coordinate geometry to two Ce3+ and one Si4+ atom. In the sixth S2- site, S2- is bonded in a 4-coordinate geometry to three Ce3+ and one Si4+ atom. In the seventh S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Ce3+ and one Si4+ atom. In the eighth S2- site, S2- is bonded in a 3-coordinate geometry to two Ce3+ and one Si4+ atom. In the ninth S2- site, S2- is bonded in a 4-coordinate geometry to three Ce3+ and one Si4+ atom. In the tenth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Ce3+ and one Si4+ atom. In the eleventh S2- site, S2- is bonded in a distorted T-shaped geometry to two Ce3+ and one Si4+ atom. In the twelfth S2- site, S2- is bonded to three Ce3+ and one Si4+ atom to form distorted SCe3Si trigonal pyramids that share corners with two SCe3Si trigonal pyramids and an edgeedge with one SCe4 tetrahedra. In the thirteenth S2- site, S2- is bonded in a 4-coordinate geometry to three Ce3+ and one Si4+ atom. In the fourteenth S2- site, S2- is bonded in a 3-coordinate geometry to two Ce3+ and one Si4+ atom. In the fifteenth S2- site, S2- is bonded in a 4-coordinate geometry to three Ce3+ and one Si4+ atom. In the sixteenth S2- site, S2- is bonded in a 1-coordinate geometry to four Ce3+ and one Si4+ atom. In the seventeenth S2- site, S2- is bonded to three Ce3+ and one Si4+ atom to form distorted SCe3Si trigonal pyramids that share corners with two SCe3Si trigonal pyramids and an edgeedge with one SCe4 tetrahedra.