Materials Data on CsBiS2 by Materials Project

CsBiS2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cs1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Cs–S bond distances ranging from 3.60–3.99 Å. Bi3+ is bonded in a distorted rectangular see-saw-like geometry to five S2- atoms. There are a spread of Bi–S bond distances ranging from 2.57–3.57 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to four equivalent Cs1+ and two equivalent Bi3+ atoms to form a mixture of distorted edge, face, and corner-sharing SCs4Bi2 octahedra. The corner-sharing octahedra tilt angles range from 39–41°. In the second S2- site, S2- is bonded in a 6-coordinate geometry to three equivalent Cs1+ and three equivalent Bi3+ atoms.