Materials Data on Rb3(SO4)2 by Materials Project

Abstract

Rb3(SO4)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are seven inequivalent Rb sites. In the first Rb site, Rb is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Rb–O bond distances ranging from 2.93–3.17 Å. In the second Rb site, Rb is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Rb–O bond distances ranging from 2.92–3.49 Å. In the third Rb site, Rb is bonded to twelve O atoms to form distorted RbO12 cuboctahedra that share edges with six SO4 tetrahedra. There are a spread of Rb–O bond distances ranging from 3.00–3.42 Å. In the fourth Rb site, Rb is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Rb–O bond distances ranging from 2.97–3.51 Å. In the fifth Rb site, Rb is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Rb–O bond distances ranging from 2.98–3.48 Å. In the sixth Rb site, Rb is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Rb–O bond distances ranging from 2.99–3.14 Å. In the seventh Rb site, Rb is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Rb–O bond distances ranging from 3.08–3.17 Å. There are four inequivalent S sites. In the first S site, S is bonded to four O atoms to form SO4 tetrahedra that share an edgeedge with one RbO12 cuboctahedra. There are a spread of S–O bond distances ranging from 1.48–1.51 Å. In the second S site, S is bonded in a tetrahedral geometry to four O atoms. All S–O bond lengths are 1.49 Å. In the third S site, S is bonded to four O atoms to form SO4 tetrahedra that share an edgeedge with one RbO12 cuboctahedra. There is three shorter (1.49 Å) and one longer (1.51 Å) S–O bond length. In the fourth S site, S is bonded to four O atoms to form SO4 tetrahedra that share an edgeedge with one RbO12 cuboctahedra. There are a spread of S–O bond distances ranging from 1.48–1.51 Å. There are sixteen inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to three Rb and one S atom. In the second O site, O is bonded in a distorted single-bond geometry to four Rb and one S atom. In the third O site, O is bonded in a distorted single-bond geometry to four Rb and one S atom. In the fourth O site, O is bonded in a distorted single-bond geometry to four Rb and one S atom. In the fifth O site, O is bonded in a distorted single-bond geometry to three Rb and one S atom. In the sixth O site, O is bonded in a distorted single-bond geometry to four Rb and one S atom. In the seventh O site, O is bonded in a distorted single-bond geometry to four Rb and one S atom. In the eighth O site, O is bonded in a distorted single-bond geometry to three Rb and one S atom. In the ninth O site, O is bonded in a distorted single-bond geometry to three Rb and one S atom. In the tenth O site, O is bonded in a distorted single-bond geometry to four Rb and one S atom. In the eleventh O site, O is bonded in a distorted single-bond geometry to four Rb and one S atom. In the twelfth O site, O is bonded in a distorted single-bond geometry to four Rb and one S atom. In the thirteenth O site, O is bonded in a distorted single-bond geometry to three Rb and one S atom. In the fourteenth O site, O is bonded in a distorted single-bond geometry to four Rb and one S atom. In the fifteenth O site, O is bonded in a distorted single-bond geometry to four Rb and one S atom. In the sixteenth O site, O is bonded in a distorted single-bond geometry to four Rb and one S atom.