Materials Data on Y6Al2SiS14 by Materials Project

Abstract

Y6Al2SiS14 crystallizes in the trigonal P3 space group. The structure is three-dimensional. there are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Y–S bond distances ranging from 2.69–2.97 Å. In the second Y3+ site, Y3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Y–S bond distances ranging from 2.74–3.09 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded in an octahedral geometry to six S2- atoms. There are three shorter (2.42 Å) and three longer (2.49 Å) Al–S bond lengths. In the second Al3+ site, Al3+ is bonded in a tetrahedral geometry to four S2- atoms. There are one shorter (2.23 Å) and three longer (2.26 Å) Al–S bond lengths. Si4+ is bonded in a tetrahedral geometry to four S2- atoms. All Si–S bond lengths are 2.14 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Y3+ and one Si4+ atom to form distorted corner-sharing SY3Si tetrahedra. In the second S2- site, S2- is bonded to three equivalent Y3+ and one Al3+ atom to form distorted corner-sharing SY3Al tetrahedra. In the third S2- site, S2- is bonded in a 4-coordinate geometry to three Y3+ and one Si4+ atom. In the fourth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Y3+ and one Al3+ atom. In the fifth S2- site, S2- is bonded in a 4-coordinate geometry to three Y3+ and one Al3+ atom. In the sixth S2- site, S2- is bonded to three Y3+ and one Al3+ atom to form distorted SY3Al trigonal pyramids that share corners with three SY3Si tetrahedra and edges with two equivalent SY3Al trigonal pyramids.