Materials Data on Pr12Ge5S28 by Materials Project

Abstract

Pr12Ge5S28 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pr–S bond distances ranging from 2.89–3.08 Å. In the second Pr3+ site, Pr3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Pr–S bond distances ranging from 2.81–3.08 Å. In the third Pr3+ site, Pr3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Pr–S bond distances ranging from 2.81–3.07 Å. In the fourth Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pr–S bond distances ranging from 2.86–3.09 Å. In the fifth Pr3+ site, Pr3+ is bonded in a 7-coordinate geometry to eight S2- atoms. There are a spread of Pr–S bond distances ranging from 2.82–3.49 Å. In the sixth Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pr–S bond distances ranging from 2.88–3.06 Å. In the seventh Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pr–S bond distances ranging from 2.80–3.18 Å. In the eighth Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pr–S bond distances ranging from 2.88–3.22 Å. In the ninth Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pr–S bond distances ranging from 2.89–3.22 Å. In the tenth Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pr–S bond distances ranging from 2.82–3.18 Å. In the eleventh Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pr–S bond distances ranging from 2.89–3.21 Å. In the twelfth Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pr–S bond distances ranging from 2.82–3.17 Å. There are five 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 2.20–2.25 Å. In the second Ge4+ site, Ge4+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Ge–S bond distances ranging from 2.20–2.26 Å. In the third 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 fourth Ge4+ site, Ge4+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Ge–S bond distances ranging from 2.20–2.26 Å. In the fifth Ge4+ site, Ge4+ is bonded in an octahedral geometry to six S2- atoms. There are a spread of Ge–S bond distances ranging from 2.43–2.52 Å. There are twenty-eight inequivalent S2- sites. In the first S2- site, S2- is bonded to four Pr3+ atoms to form distorted SPr4 trigonal pyramids that share corners with four SPr3Ge tetrahedra and edges with two SPr4 trigonal pyramids. In the second S2- site, S2- is bonded in a 4-coordinate geometry to three Pr3+ and one Ge4+ atom. In the third S2- site, S2- is bonded in a 4-coordinate geometry to three Pr3+ and one Ge4+ atom. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to four Pr3+ atoms. In the fifth S2- site, S2- is bonded in a 4-coordinate geometry to four Pr3+ and one Ge4+ atom. In the sixth S2- site, S2- is bonded in a 4-coordinate geometry to four Pr3+ atoms. In the seventh S2- site, S2- is bonded in a 5-coordinate geometry to four Pr3+ and one Ge4+ atom. In the eighth S2- site, S2- is bonded to four Pr3+ atoms to form distorted SPr4 trigonal pyramids that share corners with four SPr3Ge tetrahedra and corners with two SPr4 trigonal pyramids. In the ninth S2- site, S2- is bonded to four Pr3+ atoms to form distorted SPr4 trigonal pyramids that share corners with four SPr3Ge tetrahedra, corners with two SPr4 trigonal pyramids, and an edgeedge with one SPr4 trigonal pyramid. In the tenth S2- site, S2- is bonded in a 5-coordinate geometry to four Pr3+ and one Ge4+ atom. In the eleventh S2- site, S2- is bonded to four Pr3+ atoms to form distorted SPr4 trigonal pyramids that share corners with four SPr3Ge tetrahedra, corners with two SPr4 trigonal pyramids, and an edgeedge with one SPr4 trigonal pyramid. In the twelfth S2- site, S2- is bonded in a 5-coordinate geometry to four Pr3+ and one Ge4+ atom. In the thirteenth S2- site, S2- is bonded to three Pr3+ and one Ge4+ atom to form distorted corner-sharing SPr3Ge tetrahedra. In the fourteenth S2- site, S2- is bonded to three Pr3+ and one Ge4+ atom to form distorted corner-sharing SPr3Ge tetrahedra. In the fifteenth S2- site, S2- is bonded to three Pr3+ and one Ge4+ atom to form distorted corner-sharing SPr3Ge tetrahedra. In the sixteenth S2- site, S2- is bonded to three Pr3+ and one Ge4+ atom to form distorted corner-sharing SPr3Ge tetrahedra. In the seventeenth S2- site, S2- is bonded in a 4-coordinate geometry to three Pr3+ and one Ge4+ atom. In the eighteenth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Pr3+ and one Ge4+ atom. In the nineteenth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Pr3+ and one Ge4+ atom. In the twentieth S2- site, S2- is bonded in a 4-coordinate geometry to three Pr3+ and one Ge4+ atom. In the twenty-first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Pr3+ and one Ge4+ atom. In the twenty-second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Pr3+ and one Ge4+ atom. In the twenty-third S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Pr3+ and one Ge4+ atom. In the twenty-fourth S2- site, S2- is bonded in a 4-coordinate geometry to three Pr3+ and one Ge4+ atom. In the twenty-fifth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Pr3+ and one Ge4+ atom. In the twenty-sixth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Pr3+ and one Ge4+ atom. In the twenty-seventh S2- site, S2- is bonded in a 4-coordinate geometry to three Pr3+ and one Ge4+ atom. In the twenty-eighth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Pr3+ and one Ge4+ atom.