Materials Data on Rb9Al(HO2)4 by Materials Project

Abstract

Rb9Al(HO2)4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are nine inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 5-coordinate geometry to one H1+ and five O2- atoms. The Rb–H bond length is 3.10 Å. There are a spread of Rb–O bond distances ranging from 2.74–3.13 Å. In the second Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to one H1+ and five O2- atoms. The Rb–H bond length is 2.86 Å. There are a spread of Rb–O bond distances ranging from 2.84–3.35 Å. In the third Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to two H1+ and five O2- atoms. There are one shorter (2.90 Å) and one longer (2.92 Å) Rb–H bond lengths. There are a spread of Rb–O bond distances ranging from 2.74–3.10 Å. In the fourth Rb1+ site, Rb1+ is bonded to one H1+ and four O2- atoms to form distorted RbHO4 trigonal bipyramids that share a cornercorner with one RbHO4 square pyramid, a cornercorner with one AlO4 tetrahedra, and an edgeedge with one AlO4 tetrahedra. The Rb–H bond length is 2.59 Å. There are a spread of Rb–O bond distances ranging from 2.80–3.00 Å. In the fifth Rb1+ site, Rb1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Rb–O bond distances ranging from 2.89–3.09 Å. In the sixth Rb1+ site, Rb1+ is bonded in a 5-coordinate geometry to two H1+ and three O2- atoms. There are one shorter (2.80 Å) and one longer (2.94 Å) Rb–H bond lengths. There are a spread of Rb–O bond distances ranging from 2.73–2.99 Å. In the seventh Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to two equivalent H1+ and three O2- atoms. There are one shorter (2.87 Å) and one longer (3.07 Å) Rb–H bond lengths. There are a spread of Rb–O bond distances ranging from 2.72–3.24 Å. In the eighth Rb1+ site, Rb1+ is bonded to one H1+ and four O2- atoms to form distorted RbHO4 square pyramids that share a cornercorner with one RbHO4 trigonal bipyramid and an edgeedge with one AlO4 tetrahedra. The Rb–H bond length is 3.00 Å. There are a spread of Rb–O bond distances ranging from 2.80–2.88 Å. In the ninth Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to one H1+ and five O2- atoms. The Rb–H bond length is 3.05 Å. There are a spread of Rb–O bond distances ranging from 2.86–3.27 Å. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share a cornercorner with one RbHO4 trigonal bipyramid, an edgeedge with one RbHO4 square pyramid, and an edgeedge with one RbHO4 trigonal bipyramid. There are a spread of Al–O bond distances ranging from 1.81–1.83 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to three Rb1+ and one O2- atom. The H–O bond length is 0.97 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to two Rb1+ and one O2- atom. The H–O bond length is 0.97 Å. In the third H1+ site, H1+ is bonded in a distorted single-bond geometry to three Rb1+ and one O2- atom. The H–O bond length is 0.97 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to three Rb1+ and one O2- atom. The H–O bond length is 0.97 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to five Rb1+ and one Al3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to six 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 to five Rb1+ and one Al3+ atom to form distorted edge-sharing ORb5Al octahedra. In the fifth O2- site, O2- is bonded in a single-bond geometry to six Rb1+ and one H1+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to four Rb1+ and one H1+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one H1+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to four Rb1+ and one H1+ atom.