DOI: 10.17188/1276427
title: Materials Data on Cs11Rb7O3 by Materials Project

description: Cs11O3Rb7 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are eleven inequivalent Cs sites. In the first Cs site, Cs is bonded in a single-bond geometry to one Rb and one O atom. The Cs–Rb bond length is 5.08 Å. The Cs–O bond length is 2.75 Å. In the second 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 3.00–3.03 Å. In the third Cs site, Cs is bonded in a single-bond geometry to one Rb and one O atom. The Cs–Rb bond length is 5.14 Å. The Cs–O bond length is 2.76 Å. In the fourth Cs site, Cs is bonded in a single-bond geometry to one Rb and one O atom. The Cs–Rb bond length is 5.08 Å. The Cs–O bond length is 2.76 Å. In the fifth Cs site, Cs is bonded in a single-bond geometry to two Rb and one O atom. There are one shorter (5.24 Å) and one longer (5.32 Å) Cs–Rb bond lengths. The Cs–O bond length is 2.78 Å. In the sixth Cs site, Cs is bonded in an L-shaped geometry to four Rb and two O atoms. There are a spread of Cs–Rb bond distances ranging from 4.99–5.20 Å. There are one shorter (2.92 Å) and one longer (2.97 Å) Cs–O bond lengths. In the seventh Cs site, Cs is bonded in an L-shaped geometry to three Rb and two O atoms. There are a spread of Cs–Rb bond distances ranging from 4.99–5.08 Å. There are one shorter (2.95 Å) and one longer (2.96 Å) Cs–O bond lengths. In the eighth Cs site, Cs is bonded in a single-bond geometry to one Rb and one O atom. The Cs–Rb bond length is 5.17 Å. The Cs–O bond length is 2.75 Å. In the ninth Cs site, Cs is bonded in an L-shaped geometry to four Rb and two O atoms. There are a spread of Cs–Rb bond distances ranging from 5.10–5.13 Å. There are one shorter (2.93 Å) and one longer (2.98 Å) Cs–O bond lengths. In the tenth Cs site, Cs is bonded in a 3-coordinate geometry to three O atoms. There are one shorter (2.97 Å) and two longer (3.04 Å) Cs–O bond lengths. In the eleventh Cs site, Cs is bonded in a single-bond geometry to two Rb and one O atom. There are one shorter (5.27 Å) and one longer (5.38 Å) Cs–Rb bond lengths. The Cs–O bond length is 2.77 Å. There are seven inequivalent Rb sites. In the first Rb site, Rb is bonded in a 5-coordinate geometry to three Cs and two Rb atoms. There are one shorter (4.76 Å) and one longer (4.99 Å) Rb–Rb bond lengths. In the second Rb site, Rb is bonded in a 8-coordinate geometry to four Cs and four Rb atoms. There are a spread of Rb–Rb bond distances ranging from 5.02–5.16 Å. In the third Rb site, Rb is bonded in a 4-coordinate geometry to three equivalent Cs and two Rb atoms. The Rb–Rb bond length is 5.14 Å. In the fourth Rb site, Rb is bonded in a 7-coordinate geometry to three Cs and four Rb atoms. In the fifth Rb site, Rb is bonded in a 4-coordinate geometry to three Cs and one Rb atom. In the sixth Rb site, Rb is bonded in a 3-coordinate geometry to three Cs and two Rb atoms. The Rb–Rb bond length is 5.08 Å. In the seventh Rb site, Rb is bonded in a distorted single-bond geometry to one Rb atom. 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.