Materials Data on CsSbSe2 by Materials Project

CsSbSe2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.73–4.18 Å. In the second Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.73–4.19 Å. There are two inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a see-saw-like geometry to four Se2- atoms. There are a spread of Sb–Se bond distances ranging from 2.58–3.07 Å. In the second Sb3+ site, Sb3+ is bonded in a see-saw-like geometry to four Se2- atoms. There are a spread of Sb–Se bond distances ranging from 2.58–3.08 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to four Cs1+ and two equivalent Sb3+ atoms. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to four Cs1+ and two equivalent Sb3+ atoms. In the third Se2- site, Se2- is bonded to four Cs1+ and two equivalent Sb3+ atoms to form a mixture of distorted edge, face, and corner-sharing SeCs4Sb2 octahedra. The corner-sharing octahedral tilt angles are 43°. In the fourth Se2- site, Se2- is bonded to four Cs1+ and two equivalent Sb3+ atoms to form a mixture of distorted edge, face, and corner-sharing SeCs4Sb2 octahedra. The corner-sharing octahedral tilt angles are 43°.