Materials Data on CsAg2BiS3 by Materials Project

CsBiAg2S3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cs1+ is bonded in a 5-coordinate geometry to two equivalent Ag1+ and seven S2- atoms. There are one shorter (3.71 Å) and one longer (3.73 Å) Cs–Ag bond lengths. There are a spread of Cs–S bond distances ranging from 3.62–4.04 Å. There are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a linear geometry to two equivalent Cs1+ and two equivalent S2- atoms. There are one shorter (2.40 Å) and one longer (2.41 Å) Ag–S bond lengths. In the second Ag1+ site, Ag1+ is bonded in a distorted rectangular see-saw-like geometry to four S2- atoms. There are a spread of Ag–S bond distances ranging from 2.50–2.93 Å. Bi3+ is bonded to six S2- atoms to form edge-sharing BiS6 octahedra. There are a spread of Bi–S bond distances ranging from 2.72–3.05 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to four equivalent Cs1+ and three Ag1+ atoms. In the second S2- site, S2- is bonded to one Cs1+, two equivalent Ag1+, and three equivalent Bi3+ atoms to form a mixture of edge and corner-sharing SCsAg2Bi3 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. In the third S2- site, S2- is bonded to two equivalent Cs1+, one Ag1+, and three equivalent Bi3+ atoms to form a mixture of edge and corner-sharing SCs2AgBi3 octahedra. The corner-sharing octahedra tilt angles range from 1–3°.