Materials Data on Cs3Sb5Se9 by Materials Project
Cs3Sb5Se9 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.77–4.27 Å. In the second Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.68–4.05 Å. There are four inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a distorted T-shaped geometry to three Se2- atoms. There are a spread of Sb–Se bond distances ranging from 2.57–2.66 Å. In the second Sb3+ site, Sb3+ is bonded to six Se2- atoms to form a mixture of corner and edge-sharing SbSe6 octahedra. The corner-sharing octahedral tilt angles are 14°. There are a spread of Sb–Se bond distances ranging from 2.87–2.94 Å. In the third Sb3+ site, Sb3+ is bonded to six Se2- atoms to form a mixture of corner and edge-sharing SbSe6 octahedra. The corner-sharing octahedral tilt angles are 14°. There are a spread of Sb–Se bond distances ranging from 2.78–3.03 Å. In the fourth Sb3+ site, Sb3+ is bonded in a rectangular see-saw-like geometry to four Se2- atoms. There are a spread of Sb–Se bond distances ranging from 2.63–3.04 Å. There are six inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to four Cs1+ and two Sb3+ atoms. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to four Cs1+ and two Sb3+ atoms. In the third Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Cs1+ and three Sb3+ atoms. In the fourth Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Cs1+ and three Sb3+ atoms. In the fifth Se2- site, Se2- is bonded to four equivalent Cs1+ and two equivalent Sb3+ atoms to form distorted edge-sharing SeCs4Sb2 octahedra. In the sixth Se2- site, Se2- is bonded in a 4-coordinate geometry to two Cs1+ and three Sb3+ atoms.