DOE OSTI2020
TlSbSe2 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 5-coordinate geometry to seven Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.17–3.77 Å. In the second Tl1+ site, Tl1+ is bonded in a 5-coordinate geometry to seven Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.08–3.78 Å. There are two inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded to five Se2- atoms to form edge-sharing SbSe5 square pyramids. There are a spread of Sb–Se bond distances ranging from 2.63–3.06 Å. In the second Sb3+ site, Sb3+ is bonded to five Se2- atoms to form edge-sharing SbSe5 square pyramids. There are a spread of Sb–Se bond distances ranging from 2.62–3.01 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to four Tl1+ and three equivalent Sb3+ atoms. In the second Se2- site, Se2- is bonded to two equivalent Tl1+ and three equivalent Sb3+ atoms to form distorted edge-sharing SeTl2Sb3 square pyramids. In the third Se2- site, Se2- is bonded to three equivalent Tl1+ and two equivalent Sb3+ atoms to form edge-sharing SeTl3Sb2 square pyramids. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to five Tl1+ and two equivalent Sb3+ atoms.