Materials Data on Y9Al(GeS7)3 by Materials Project

Abstract

Y9Al(GeS7)3 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are six 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 2.66–3.07 Å. In the second Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Y–S bond distances ranging from 2.74–3.24 Å. In the third Y3+ site, Y3+ is bonded in a 7-coordinate geometry to eight S2- atoms. There are a spread of Y–S bond distances ranging from 2.75–3.36 Å. In the fourth 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 2.75–2.94 Å. In the fifth 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 2.67–3.06 Å. In the sixth Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Y–S bond distances ranging from 2.74–3.25 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 (2.40 Å) and three longer (2.50 Å) Al–S bond lengths. In the second Al3+ site, Al3+ is bonded in an octahedral geometry to six S2- atoms. There are three shorter (2.40 Å) and three longer (2.50 Å) Al–S bond lengths. There are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Ge–S bond distances ranging from 2.21–2.25 Å. In the second Ge4+ site, Ge4+ is bonded in a tetrahedral geometry to four S2- atoms. There are one shorter (2.21 Å) and three longer (2.24 Å) Ge–S bond lengths. There are fourteen inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to three Y3+ and one Ge4+ atom. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Y3+ and one Ge4+ atom. In the third S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Y3+ and one Ge4+ atom. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to three Y3+ and one Ge4+ atom. In the fifth S2- site, S2- is bonded in a 4-coordinate geometry to three Y3+ and one Ge4+ atom. In the sixth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Y3+ and one Ge4+ atom. In the seventh S2- site, S2- is bonded in a 4-coordinate geometry to four Y3+ atoms. In the eighth S2- site, S2- is bonded in a 4-coordinate geometry to three Y3+ and one Al3+ atom. In the ninth S2- site, S2- is bonded to three Y3+ and one Al3+ atom to form distorted SY3Al trigonal pyramids that share corners with three SY3Ge tetrahedra and edges with two equivalent SY3Al trigonal pyramids. In the tenth S2- site, S2- is bonded in a 4-coordinate geometry to four Y3+ atoms. In the eleventh S2- site, S2- is bonded in a 4-coordinate geometry to four Y3+ and one Al3+ atom. In the twelfth S2- site, S2- is bonded to three Y3+ and one Al3+ atom to form distorted SY3Al trigonal pyramids that share corners with three SY3Ge tetrahedra and edges with two equivalent SY3Al trigonal pyramids. In the thirteenth S2- site, S2- is bonded to three Y3+ and one Ge4+ atom to form corner-sharing SY3Ge tetrahedra. In the fourteenth S2- site, S2- is bonded to three Y3+ and one Ge4+ atom to form distorted corner-sharing SY3Ge tetrahedra.