Materials Data on Cs3ScO3 by Materials Project

Abstract

Cs3ScO3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 1-coordinate geometry to five O2- atoms. There are a spread of Cs–O bond distances ranging from 2.90–3.29 Å. In the second Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cs–O bond distances ranging from 3.03–3.66 Å. In the third Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. There are two shorter (3.13 Å) and two longer (3.17 Å) Cs–O bond lengths. Sc3+ is bonded to four O2- atoms to form edge-sharing ScO4 tetrahedra. There are a spread of Sc–O bond distances ranging from 1.98–2.07 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to three Cs1+ and two equivalent Sc3+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to six Cs1+ and one Sc3+ atom.