Materials Data on Tb12Ge5S28 by Materials Project
Tb12Ge5S28 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Tb3+ sites. In the first Tb3+ site, Tb3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Tb–S bond distances ranging from 2.78–2.97 Å. In the second Tb3+ site, Tb3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Tb–S bond distances ranging from 2.71–2.96 Å. In the third Tb3+ site, Tb3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Tb–S bond distances ranging from 2.71–2.96 Å. In the fourth Tb3+ site, Tb3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Tb–S bond distances ranging from 2.76–2.99 Å. In the fifth Tb3+ site, Tb3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Tb–S bond distances ranging from 2.72–3.00 Å. In the sixth Tb3+ site, Tb3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Tb–S bond distances ranging from 2.78–2.99 Å. In the seventh Tb3+ site, Tb3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Tb–S bond distances ranging from 2.69–3.10 Å. In the eighth Tb3+ site, Tb3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Tb–S bond distances ranging from 2.79–3.17 Å. In the ninth Tb3+ site, Tb3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Tb–S bond distances ranging from 2.79–3.17 Å. In the tenth Tb3+ site, Tb3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Tb–S bond distances ranging from 2.70–3.10 Å. In the eleventh Tb3+ site, Tb3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Tb–S bond distances ranging from 2.80–3.16 Å. In the twelfth Tb3+ site, Tb3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Tb–S bond distances ranging from 2.70–3.09 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 2.18–2.25 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 2.19–2.25 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 2.19–2.25 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 2.19–2.25 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 2.41–2.49 Å. There are twenty-eight inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Tb3+ and one Ge4+ atom. In the second S2- site, S2- is bonded in a 4-coordinate geometry to three Tb3+ and one Ge4+ atom. In the third S2- site, S2- is bonded in a 4-coordinate geometry to three Tb3+ and one Ge4+ atom. In the fourth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Tb3+ and one Ge4+ atom. In the fifth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Tb3+ and one Ge4+ atom. In the sixth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Tb3+ and one Ge4+ atom. In the seventh S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Tb3+ and one Ge4+ atom. In the eighth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Tb3+ and one Ge4+ atom. In the ninth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Tb3+ and one Ge4+ atom. In the tenth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Tb3+ and one Ge4+ atom. In the eleventh S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Tb3+ and one Ge4+ atom. In the twelfth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Tb3+ and one Ge4+ atom. In the thirteenth S2- site, S2- is bonded to three Tb3+ and one Ge4+ atom to form corner-sharing STb3Ge tetrahedra. In the fourteenth S2- site, S2- is bonded to three Tb3+ and one Ge4+ atom to form distorted corner-sharing STb3Ge tetrahedra. In the fifteenth S2- site, S2- is bonded to three Tb3+ and one Ge4+ atom to form distorted corner-sharing STb3Ge tetrahedra. In the sixteenth S2- site, S2- is bonded to three Tb3+ and one Ge4+ atom to form distorted corner-sharing STb3Ge tetrahedra. In the seventeenth S2- site, S2- is bonded to three Tb3+ and one Ge4+ atom to form a mixture of distorted edge and corner-sharing STb3Ge trigonal pyramids. In the eighteenth S2- site, S2- is bonded in a 4-coordinate geometry to four Tb3+ atoms. In the nineteenth S2- site, S2- is bonded in a 4-coordinate geometry to four Tb3+ atoms. In the twentieth S2- site, S2- is bonded to three Tb3+ and one Ge4+ atom to form a mixture of distorted edge and corner-sharing STb3Ge trigonal pyramids. In the twenty-first S2- site, S2- is bonded in a 4-coordinate geometry to four Tb3+ atoms. In the twenty-second S2- site, S2- is bonded in a 4-coordinate geometry to three Tb3+ and one Ge4+ atom. In the twenty-third S2- site, S2- is bonded in a 4-coordinate geometry to four Tb3+ atoms. In the twenty-fourth S2- site, S2- is bonded in a 5-coordinate geometry to four Tb3+ and one Ge4+ atom. In the twenty-fifth S2- site, S2- is bonded in a 5-coordinate geometry to four Tb3+ and one Ge4+ atom. In the twenty-sixth S2- site, S2- is bonded in a 4-coordinate geometry to four Tb3+ atoms. In the twenty-seventh S2- site, S2- is bonded in a 5-coordinate geometry to four Tb3+ and one Ge4+ atom. In the twenty-eighth S2- site, S2- is bonded in a 4-coordinate geometry to four Tb3+ atoms.