Materials Data on Cs3InO3 by Materials Project

Abstract

Cs3InO3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded to four O2- atoms to form distorted CsO4 trigonal pyramids that share corners with five equivalent InO4 tetrahedra and an edgeedge with one CsO4 trigonal pyramid. There are a spread of Cs–O bond distances ranging from 2.92–3.37 Å. In the second Cs1+ site, Cs1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Cs–O bond distances ranging from 2.91–3.31 Å. In the third Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Cs–O bond distances ranging from 3.06–3.50 Å. In3+ is bonded to four O2- atoms to form InO4 tetrahedra that share corners with five equivalent CsO4 trigonal pyramids and an edgeedge with one InO4 tetrahedra. There are a spread of In–O bond distances ranging from 2.07–2.18 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to four Cs1+ and one In3+ atom. In the second O2- site, O2- is bonded in a 7-coordinate geometry to six Cs1+ and one In3+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to four Cs1+ and two equivalent In3+ atoms.