Materials Data on Cs7O by Materials Project

Abstract

Cs7O crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are seven inequivalent Cs sites. In the first Cs site, Cs is bonded to twelve Cs atoms to form distorted CsCs12 cuboctahedra that share corners with six equivalent CsCs12 cuboctahedra, corners with four equivalent OCs6 octahedra, edges with two equivalent CsCs12 cuboctahedra, and faces with two equivalent CsCs12 cuboctahedra. The corner-sharing octahedral tilt angles are 33°. There are a spread of Cs–Cs bond distances ranging from 5.35–5.65 Å. In the second Cs site, Cs is bonded in a single-bond geometry to two equivalent Cs and one O atom. The Cs–O bond length is 2.77 Å. In the third Cs site, Cs is bonded in a see-saw-like geometry to four Cs atoms. Both Cs–Cs bond lengths are 5.41 Å. In the fourth Cs site, Cs is bonded in a see-saw-like geometry to four Cs atoms. Both Cs–Cs bond lengths are 5.49 Å. In the fifth Cs site, Cs is bonded in an L-shaped geometry to four Cs and two equivalent O atoms. Both Cs–O bond lengths are 2.94 Å. In the sixth Cs site, Cs is bonded in a distorted T-shaped geometry to three equivalent O atoms. All Cs–O bond lengths are 2.99 Å. In the seventh Cs site, Cs is bonded in a 6-coordinate geometry to six equivalent Cs atoms. O is bonded to six Cs atoms to form OCs6 octahedra that share corners with four equivalent CsCs12 cuboctahedra and faces with two equivalent OCs6 octahedra.