Materials Data on Cs2CO3 by Materials Project
Cs2CO3 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 O2- atoms. There are a spread of Cs–O bond distances ranging from 3.17–3.39 Å. In the second Cs1+ site, Cs1+ is bonded to six O2- atoms to form distorted face-sharing CsO6 octahedra. There are a spread of Cs–O bond distances ranging from 2.99–3.43 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. All C–O bond lengths are 1.31 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to five Cs1+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to four Cs1+ and one C4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to five Cs1+ and one C4+ atom.