Materials Data on TlSb5S8 by Materials Project

TlSb5S8 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Tl–S bond distances ranging from 3.19–3.87 Å. In the second Tl1+ site, Tl1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Tl–S bond distances ranging from 3.17–3.49 Å. There are ten inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded to five S2- atoms to form a mixture of corner and edge-sharing SbS5 square pyramids. There are a spread of Sb–S bond distances ranging from 2.53–3.06 Å. In the second Sb3+ site, Sb3+ is bonded in a distorted see-saw-like geometry to four S2- atoms. There are a spread of Sb–S bond distances ranging from 2.48–2.81 Å. In the third Sb3+ site, Sb3+ is bonded to five S2- atoms to form distorted edge-sharing SbS5 square pyramids. There are a spread of Sb–S bond distances ranging from 2.45–3.19 Å. In the fourth Sb3+ site, Sb3+ is bonded to five S2- atoms to form distorted edge-sharing SbS5 square pyramids. There are a spread of Sb–S bond distances ranging from 2.45–3.22 Å. In the fifth Sb3+ site, Sb3+ is bonded in a distorted rectangular see-saw-like geometry to four S2- atoms. There are a spread of Sb–S bond distances ranging from 2.46–3.08 Å. In the sixth Sb3+ site, Sb3+ is bonded in a 4-coordinate geometry to five S2- atoms. There are a spread of Sb–S bond distances ranging from 2.48–3.32 Å. In the seventh Sb3+ site, Sb3+ is bonded in a distorted see-saw-like geometry to four S2- atoms. There are a spread of Sb–S bond distances ranging from 2.46–3.23 Å. In the eighth Sb3+ site, Sb3+ is bonded to five S2- atoms to form a mixture of distorted corner and edge-sharing SbS5 square pyramids. There are a spread of Sb–S bond distances ranging from 2.48–3.16 Å. In the ninth Sb3+ site, Sb3+ is bonded to five S2- atoms to form edge-sharing SbS5 square pyramids. There are a spread of Sb–S bond distances ranging from 2.48–2.80 Å. In the tenth Sb3+ site, Sb3+ is bonded in a distorted rectangular see-saw-like geometry to four S2- atoms. There are a spread of Sb–S bond distances ranging from 2.48–3.11 Å. There are sixteen inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to four Sb3+ atoms. In the second S2- site, S2- is bonded in a 4-coordinate geometry to four Sb3+ atoms. In the third S2- site, S2- is bonded in a 4-coordinate geometry to four Sb3+ atoms. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to one Tl1+ and four Sb3+ atoms. In the fifth S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Tl1+ and two Sb3+ atoms. In the sixth S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Tl1+ and two Sb3+ atoms. In the seventh S2- site, S2- is bonded in a 2-coordinate geometry to three Sb3+ atoms. In the eighth S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Tl1+ and two Sb3+ atoms. In the ninth S2- site, S2- is bonded in a 2-coordinate geometry to one Tl1+ and three Sb3+ atoms. In the tenth S2- site, S2- is bonded in a distorted trigonal pyramidal geometry to one Tl1+ and three Sb3+ atoms. In the eleventh S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one Tl1+ and three Sb3+ atoms. In the twelfth S2- site, S2- is bonded in a 3-coordinate geometry to one Tl1+ and three Sb3+ atoms. In the thirteenth S2- site, S2- is bonded in a 2-coordinate geometry to two equivalent Tl1+ and two Sb3+ atoms. In the fourteenth S2- site, S2- is bonded in a 4-coordinate geometry to one Tl1+ and three Sb3+ atoms. In the fifteenth S2- site, S2- is bonded in a 3-coordinate geometry to one Tl1+ and two Sb3+ atoms. In the sixteenth S2- site, S2- is bonded in a 3-coordinate geometry to one Tl1+ and two Sb3+ atoms.