Materials Data on Rb8AlAu3O4 by Materials Project

Abstract

Rb8Au3AlO4 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are eight inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 5-coordinate geometry to three Au1- and two O2- atoms. There are a spread of Rb–Au bond distances ranging from 3.43–3.79 Å. There are one shorter (2.75 Å) and one longer (2.79 Å) Rb–O bond lengths. In the second Rb1+ site, Rb1+ is bonded in a 4-coordinate geometry to two Au1- and three O2- atoms. There are one shorter (3.78 Å) and one longer (4.03 Å) Rb–Au bond lengths. There are a spread of Rb–O bond distances ranging from 2.77–3.00 Å. In the third Rb1+ site, Rb1+ is bonded in a 5-coordinate geometry to three Au1- and two O2- atoms. There are a spread of Rb–Au bond distances ranging from 3.63–3.82 Å. There are one shorter (2.74 Å) and one longer (2.79 Å) Rb–O bond lengths. In the fourth Rb1+ site, Rb1+ is bonded in a 3-coordinate geometry to three Au1- and three O2- atoms. There are a spread of Rb–Au bond distances ranging from 3.49–4.09 Å. There are a spread of Rb–O bond distances ranging from 2.75–2.91 Å. In the fifth Rb1+ site, Rb1+ is bonded in a distorted single-bond geometry to six Au1- and one O2- atom. There are a spread of Rb–Au bond distances ranging from 3.59–4.03 Å. The Rb–O bond length is 2.68 Å. In the sixth Rb1+ site, Rb1+ is bonded in a 3-coordinate geometry to three Au1- and three O2- atoms. There are a spread of Rb–Au bond distances ranging from 3.87–4.02 Å. There are a spread of Rb–O bond distances ranging from 2.84–2.90 Å. In the seventh Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to four Au1- and three O2- atoms. There are a spread of Rb–Au bond distances ranging from 3.52–3.82 Å. There are a spread of Rb–O bond distances ranging from 2.87–3.05 Å. In the eighth Rb1+ site, Rb1+ is bonded in a 4-coordinate geometry to three Au1- and three O2- atoms. There are a spread of Rb–Au bond distances ranging from 3.69–4.19 Å. There are a spread of Rb–O bond distances ranging from 2.86–2.94 Å. There are three inequivalent Au1- sites. In the first Au1- site, Au1- is bonded to ten Rb1+ and two Au1- atoms to form a mixture of distorted edge and corner-sharing AuRb10Au2 cuboctahedra. There are one shorter (2.97 Å) and one longer (3.02 Å) Au–Au bond lengths. In the second Au1- site, Au1- is bonded in a 10-coordinate geometry to nine Rb1+ and one Au1- atom. In the third Au1- site, Au1- is bonded in a 9-coordinate geometry to eight Rb1+ and one Au1- atom. Al3+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.81 Å) and three longer (1.82 Å) Al–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to five Rb1+ and one Al3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to five Rb1+ and one Al3+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to five Rb1+ and one Al3+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to five Rb1+ and one Al3+ atom.