Materials Data on Y12Si5S28 by Materials Project
Y12Si5S28 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Y3+ sites. In the first 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 2.77–3.02 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 2.69–2.99 Å. In the third 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 2.69–2.96 Å. In the fourth 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 2.73–3.05 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 2.71–3.00 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 2.75–2.99 Å. In the seventh 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 2.67–3.08 Å. In the eighth 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 2.76–3.29 Å. In the ninth 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 2.77–3.28 Å. In the tenth 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 2.69–3.05 Å. In the eleventh 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 2.77–3.27 Å. In the twelfth 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 2.69–3.12 Å. There are five inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Si–S bond distances ranging from 2.11–2.15 Å. In the second Si4+ site, Si4+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Si–S bond distances ranging from 2.12–2.15 Å. In the third Si4+ site, Si4+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Si–S bond distances ranging from 2.12–2.15 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 2.13–2.15 Å. In the fifth Si4+ site, Si4+ is bonded in an octahedral geometry to six S2- atoms. There are a spread of Si–S bond distances ranging from 2.31–2.40 Å. There are twenty-eight inequivalent S2- sites. In the first S2- site, S2- is bonded to three Y3+ and one Si4+ atom to form distorted corner-sharing SY3Si tetrahedra. In the second S2- site, S2- is bonded to three Y3+ and one Si4+ atom to form distorted corner-sharing SY3Si tetrahedra. In the third S2- site, S2- is bonded to three Y3+ and one Si4+ atom to form distorted corner-sharing SY3Si tetrahedra. In the fourth S2- site, S2- is bonded to three Y3+ and one Si4+ atom to form distorted corner-sharing SY3Si tetrahedra. In the fifth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Y3+ and one Si4+ atom. In the sixth S2- site, S2- is bonded in a 4-coordinate geometry to three Y3+ and one Si4+ atom. In the seventh S2- site, S2- is bonded in a 4-coordinate geometry to three Y3+ and one Si4+ atom. In the eighth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Y3+ and one Si4+ atom. In the ninth S2- site, S2- is bonded in a 4-coordinate geometry to three Y3+ and one Si4+ atom. In the tenth S2- site, S2- is bonded in a 4-coordinate geometry to three Y3+ and one Si4+ atom. In the eleventh S2- site, S2- is bonded in a 4-coordinate geometry to three Y3+ and one Si4+ atom. In the twelfth S2- site, S2- is bonded in a 4-coordinate geometry to three Y3+ and one Si4+ atom. In the thirteenth S2- site, S2- is bonded in a 4-coordinate geometry to three Y3+ and one Si4+ atom. In the fourteenth S2- site, S2- is bonded in a 4-coordinate geometry to three Y3+ and one Si4+ atom. In the fifteenth S2- site, S2- is bonded in a 4-coordinate geometry to three Y3+ and one Si4+ atom. In the sixteenth S2- site, S2- is bonded in a 4-coordinate geometry to three Y3+ and one Si4+ atom. In the seventeenth S2- site, S2- is bonded to three Y3+ and one Si4+ atom to form a mixture of distorted edge and corner-sharing SY3Si trigonal pyramids. In the eighteenth S2- site, S2- is bonded in a 4-coordinate geometry to four Y3+ atoms. In the nineteenth S2- site, S2- is bonded in a 4-coordinate geometry to four Y3+ atoms. In the twentieth S2- site, S2- is bonded to three Y3+ and one Si4+ atom to form a mixture of distorted edge and corner-sharing SY3Si trigonal pyramids. In the twenty-first S2- site, S2- is bonded in a 4-coordinate geometry to four Y3+ atoms. In the twenty-second S2- site, S2- is bonded to three Y3+ and one Si4+ atom to form a mixture of distorted edge and corner-sharing SY3Si trigonal pyramids. In the twenty-third S2- site, S2- is bonded in a 4-coordinate geometry to four Y3+ atoms. In the twenty-fourth S2- site, S2- is bonded in a 4-coordinate geometry to four Y3+ and one Si4+ atom. In the twenty-fifth S2- site, S2- is bonded in a 4-coordinate geometry to four Y3+ and one Si4+ atom. In the twenty-sixth S2- site, S2- is bonded in a 4-coordinate geometry to four Y3+ atoms. In the twenty-seventh S2- site, S2- is bonded in a 5-coordinate geometry to four Y3+ and one Si4+ atom. In the twenty-eighth S2- site, S2- is bonded in a 4-coordinate geometry to four Y3+ atoms.