Materials Data on Cs11O3 by Materials Project

Abstract

Cs11O3 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four Cs11O3 clusters. there are eleven inequivalent Cs sites. In the first Cs site, Cs is bonded in a distorted T-shaped geometry to three O atoms. There are a spread of Cs–O bond distances ranging from 3.01–3.03 Å. In the second Cs site, Cs is bonded in a single-bond geometry to one O atom. The Cs–O bond length is 2.78 Å. In the third Cs site, Cs is bonded in an L-shaped geometry to two O atoms. There are one shorter (2.97 Å) and one longer (2.99 Å) Cs–O bond lengths. In the fourth Cs site, Cs is bonded in a single-bond geometry to one O atom. The Cs–O bond length is 2.74 Å. In the fifth Cs site, Cs is bonded in a single-bond geometry to one O atom. The Cs–O bond length is 2.75 Å. In the sixth Cs site, Cs is bonded in a single-bond geometry to one O atom. The Cs–O bond length is 2.81 Å. In the seventh Cs site, Cs is bonded in a single-bond geometry to one O atom. The Cs–O bond length is 2.79 Å. In the eighth Cs site, Cs is bonded in a distorted T-shaped geometry to three O atoms. There are a spread of Cs–O bond distances ranging from 2.96–3.00 Å. In the ninth Cs site, Cs is bonded in a single-bond geometry to one O atom. The Cs–O bond length is 2.81 Å. In the tenth Cs site, Cs is bonded in an L-shaped geometry to two O atoms. There are one shorter (2.96 Å) and one longer (3.01 Å) Cs–O bond lengths. In the eleventh Cs site, Cs is bonded in an L-shaped geometry to two O atoms. There are one shorter (2.96 Å) and one longer (2.99 Å) Cs–O bond lengths. There are three inequivalent O sites. In the first O site, O is bonded to six Cs atoms to form face-sharing OCs6 octahedra. In the second O site, O is bonded to six Cs atoms to form face-sharing OCs6 octahedra. In the third O site, O is bonded to six Cs atoms to form face-sharing OCs6 octahedra.