Materials Data on Cs3IO by Materials Project

Abstract

Cs3OI crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Cs1+ is bonded in a distorted L-shaped geometry to two equivalent O2- and four equivalent I1- atoms. Both Cs–O bond lengths are 2.86 Å. There are two shorter (4.17 Å) and two longer (4.51 Å) Cs–I bond lengths. O2- is bonded to six equivalent Cs1+ atoms to form OCs6 octahedra that share corners with six equivalent ICs12 cuboctahedra, faces with six equivalent ICs12 cuboctahedra, and faces with two equivalent OCs6 octahedra. I1- is bonded to twelve equivalent Cs1+ atoms to form distorted ICs12 cuboctahedra that share corners with six equivalent ICs12 cuboctahedra, corners with six equivalent OCs6 octahedra, faces with eight equivalent ICs12 cuboctahedra, and faces with six equivalent OCs6 octahedra. The corner-sharing octahedral tilt angles are 15°.