Materials Data on Ho12Si5S28 by Materials Project

Abstract

Ho12Si5S28 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ho–S bond distances ranging from 2.74–3.03 Å. In the second Ho3+ site, Ho3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Ho–S bond distances ranging from 2.67–2.99 Å. In the third Ho3+ site, Ho3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Ho–S bond distances ranging from 2.67–2.98 Å. In the fourth Ho3+ site, Ho3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ho–S bond distances ranging from 2.72–3.04 Å. In the fifth Ho3+ site, Ho3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Ho–S bond distances ranging from 2.68–2.99 Å. In the sixth Ho3+ site, Ho3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ho–S bond distances ranging from 2.73–3.05 Å. In the seventh Ho3+ site, Ho3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ho–S bond distances ranging from 2.65–3.08 Å. In the eighth Ho3+ site, Ho3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ho–S bond distances ranging from 2.73–3.24 Å. In the ninth Ho3+ site, Ho3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ho–S bond distances ranging from 2.72–3.24 Å. In the tenth Ho3+ site, Ho3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ho–S bond distances ranging from 2.66–3.09 Å. In the eleventh Ho3+ site, Ho3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ho–S bond distances ranging from 2.73–3.23 Å. In the twelfth Ho3+ site, Ho3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ho–S bond distances ranging from 2.66–3.09 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 2.10–2.16 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 2.11–2.15 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 2.11–2.15 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 2.12–2.15 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 in a 4-coordinate geometry to three Ho3+ and one Si4+ atom. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Ho3+ and one Si4+ atom. In the third S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Ho3+ and one Si4+ atom. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to three Ho3+ and one Si4+ atom. In the fifth S2- site, S2- is bonded in a 4-coordinate geometry to three Ho3+ and one Si4+ atom. In the sixth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Ho3+ and one Si4+ atom. In the seventh S2- site, S2- is bonded in a 4-coordinate geometry to three Ho3+ and one Si4+ atom. In the eighth S2- site, S2- is bonded in a 4-coordinate geometry to three Ho3+ and one Si4+ atom. In the ninth S2- site, S2- is bonded in a 4-coordinate geometry to three Ho3+ and one Si4+ atom. In the tenth S2- site, S2- is bonded in a 4-coordinate geometry to three Ho3+ and one Si4+ atom. In the eleventh S2- site, S2- is bonded in a 4-coordinate geometry to three Ho3+ and one Si4+ atom. In the twelfth S2- site, S2- is bonded in a 4-coordinate geometry to three Ho3+ and one Si4+ atom. In the thirteenth S2- site, S2- is bonded to three Ho3+ and one Si4+ atom to form distorted corner-sharing SHo3Si tetrahedra. In the fourteenth S2- site, S2- is bonded to three Ho3+ and one Si4+ atom to form distorted corner-sharing SHo3Si tetrahedra. In the fifteenth S2- site, S2- is bonded to three Ho3+ and one Si4+ atom to form distorted corner-sharing SHo3Si tetrahedra. In the sixteenth S2- site, S2- is bonded to three Ho3+ and one Si4+ atom to form distorted corner-sharing SHo3Si tetrahedra. In the seventeenth S2- site, S2- is bonded in a 5-coordinate geometry to four Ho3+ and one Si4+ atom. In the eighteenth S2- site, S2- is bonded in a 4-coordinate geometry to four Ho3+ atoms. In the nineteenth S2- site, S2- is bonded in a 5-coordinate geometry to four Ho3+ and one Si4+ atom. In the twentieth S2- site, S2- is bonded in a 4-coordinate geometry to four Ho3+ atoms. In the twenty-first S2- site, S2- is bonded in a 4-coordinate geometry to four Ho3+ atoms. In the twenty-second S2- site, S2- is bonded in a 5-coordinate geometry to four Ho3+ and one Si4+ atom. In the twenty-third S2- site, S2- is bonded in a 4-coordinate geometry to four Ho3+ atoms. In the twenty-fourth S2- site, S2- is bonded to three Ho3+ and one Si4+ atom to form a mixture of distorted corner and edge-sharing SHo3Si trigonal pyramids. In the twenty-fifth S2- site, S2- is bonded in a 4-coordinate geometry to four Ho3+ atoms. In the twenty-sixth S2- site, S2- is bonded to three Ho3+ and one Si4+ atom to form a mixture of distorted corner and edge-sharing SHo3Si trigonal pyramids. In the twenty-seventh S2- site, S2- is bonded to three Ho3+ and one Si4+ atom to form a mixture of distorted corner and edge-sharing SHo3Si trigonal pyramids. In the twenty-eighth S2- site, S2- is bonded in a 4-coordinate geometry to four Ho3+ atoms.