Materials Data on Rb6Al2(Sb2O7)3 by Materials Project

Abstract

Rb6Al2(Sb2O7)3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Rb–O bond distances ranging from 3.01–3.35 Å. In the second Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Rb–O bond distances ranging from 3.01–3.28 Å. In the third Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Rb–O bond distances ranging from 2.97–3.26 Å. Al3+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Al–O bond distances ranging from 1.76–1.79 Å. There are three inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded in a distorted T-shaped geometry to three O2- atoms. There is one shorter (1.92 Å) and two longer (1.97 Å) Sb–O bond length. In the second Sb5+ site, Sb5+ is bonded in a distorted T-shaped geometry to three O2- atoms. There is two shorter (1.95 Å) and one longer (2.00 Å) Sb–O bond length. In the third Sb5+ site, Sb5+ is bonded in a 3-coordinate geometry to three O2- atoms. All Sb–O bond lengths are 1.98 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent Rb1+ and one Sb5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Rb1+, one Sb5+, and one O2- atom. The O–O bond length is 2.98 Å. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Rb1+, one Al3+, and one Sb5+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Al3+ atom. In the fifth O2- site, O2- is bonded in a distorted hexagonal planar geometry to six O2- atoms. All O–O bond lengths are 2.98 Å. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to three Rb1+, one Al3+, and one Sb5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to three Rb1+ and one Sb5+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to three Rb1+, one Sb5+, and one O2- atom.